Mrv0541 02241223402D          

 19 21  0  0  0  0            999 V2000
   -1.9430    0.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    0.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    2.2671    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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025990

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(=C)C1(O)C1OC(=O)C(=C)C1C(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-5-4-6-14(3)7-10(16)11-9(2)13(17)19-12(11)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3

> <INCHI_KEY>
CMVJNYSIDKGGLC-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.92395249008817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.3212361369999999

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847297867027688

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.302999093508956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9066168675496264

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
68.83419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-hexahydro-3aH-naphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rothin B

$$$$