6442374
  -OEChem-04232403132D

 35 36  0     0  0  0  0  0  0999 V2000
    4.4412   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -2.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -0.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -0.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACBgAAAGgAAAAAADASgmAIiBIAABECIAqhSgAACCAAkIAAAiAEECMgMJjaMNRqCGWCk4BEIqQeLyGCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>Z</I>)-3,6,10-trimethyl-8,11-dihydro-7<I>H</I>-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_NAME>
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6-

> <PUBCHEM_IUPAC_INCHIKEY>
XVOHELPNOXGRBQ-LXQMTTSMSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
230.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/C(=O)C2=C(C/C(=C\CC1)/C)OC=C2C

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
1  15  8
1  4  8
11  15  8
4  7  8
7  11  8

$$$$
