Mrv0541 02241219222D          

 21 24  0  0  0  0            999 V2000
   -3.4179   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1323   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7034   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5600   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.5543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7034   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -3.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.2062    0.0000 H   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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
  1 18  1  6  0  0  0
  5 19  1  6  0  0  0
 16 20  1  6  0  0  0
 11 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM029893

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OCC3=CC[C@]4([H])C([C@H](O)O1)(C23)[C@@H](O)CCC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9-13,16-17H,4-7H2,1-2H3/t9-,10-,11?,12+,13+,15?/m0/s1

> <INCHI_KEY>
HLFAYJASJWZZCH-GAXMWCNXSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.156540059980195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6S,12R,14R)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-ene-2,14-diol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.0519639189999996

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.611620349284646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779588507533692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.012894500824875

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
69.5604

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,12R,14R)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-ene-2,14-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1alpha,15-Dihydroxymarasmene

> <CAS>
124869-04-1

$$$$