Mrv0541 02241209282D          

 20 22  0  0  0  0            999 V2000
   -1.0814    1.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7959    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3669   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3669    0.7129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3475    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0620   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0620    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0814    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9  8  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  1  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  6 17  1  1  0  0  0
  5 18  1  6  0  0  0
 13 19  1  6  0  0  0
 12 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029967

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13-,15-/m0/s1

> <INCHI_KEY>
GAPZIAIPNAGPQZ-UIUPBXLSSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.566983943427516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.0295502886666665

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.156543062544007

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419036502717692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859808616362498

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
69.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-decahydronaphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,11,13,15-Tetrahydroridentin B

> <CAS>
75991-58-1

$$$$