21596483
  -OEChem-09292123572D

 48 51  0     1  0  0  0  0  0999 V2000
    4.3009    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    3.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -3.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000    0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061    2.1606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    2.1259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9061    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -3.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    2.6811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    3.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    2.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   -2.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -2.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -4.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 26  1  1  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21596483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwQAAAAAAAAEiBgAAAGgAAAAAADxSgmAIyDIAABECIAqjSiAICCAAkIAAIiAFGCMgMJhIENQ6CGSCkwBEIKYOKzuCvgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,8S,12R)-9-[2-(3-furyl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,8S,12R)-9-[2-(3-furanyl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,8<I>S</I>,12<I>R</I>)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0<SUP>4,12</SUP>]dodec-9-ene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4S,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,8S,12R)-9-[2-(3-furyl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O4/c1-12-14(6-5-13-7-10-23-11-13)19(2)8-4-9-20(3)17(19)16(15(12)21)24-18(20)22/h7,10-11,16-17H,4-6,8-9H2,1-3H3/t16-,17-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FREUGTILYKJVRL-LFGUQSLTSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
328.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2(CCCC3(C2C(C1=O)OC3=O)C)C)CCC4=COC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C([C@]2(CCC[C@]3([C@@H]2[C@@H](C1=O)OC3=O)C)C)CCC4=COC=C4

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  23  8
22  24  8
4  23  8
4  24  8
5  25  5
6  14  6
7  15  5
8  26  5

$$$$
