Mrv0541 05061308542D          

 19 21  0  0  0  0            999 V2000
    0.7800    3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029968

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(OC1=O)C1C(C)C(=O)CCC1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h7-8,10-13,17H,4-6H2,1-3H3

> <INCHI_KEY>
SCHUPVUUEKIZGP-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.824595150684523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2,8-dione

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.373507815333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79780767152534

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820196431635086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8774224459969115

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
68.7775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5a,9-trimethyl-octahydro-3H-naphtho[1,2-b]furan-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arabsin

> <CAS>
38412-44-1

$$$$