14605580
  -OEChem-04232402492D

 36 37  0     1  0  0  0  0  0999 V2000
    5.4646   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  9  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14605580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAACAAADlSggAICAAAABgCIAKBSAAAAAAAgAAAICAAAAEgAFAIAIAACUAAFwAAIIYPA4PQPgAAAAAAAAABCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-buten-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-[(1<I>S</I>,4<I>S</I>,6<I>R</I>)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

> <PUBCHEM_IUPAC_NAME>
(E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-[(1S,4S,6R)-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYKLRWGPNUVKNC-IRIVYCKASA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
224.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
224.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
9  2  5
4  11  5
5  10  5

$$$$
