Mrv0541 02241211302D          

 19 21  0  0  0  0            999 V2000
   -2.4737    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    0.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029956

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2CC3C(C)=CCC(O)C3(C)CC2(O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,10,12,16,18H,5-7H2,1-3H3

> <INCHI_KEY>
OHYLFUASNKOIGF-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.08795925324799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6272073120000008

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.626564094112744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244711046612784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9650377678577486

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
71.092

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9a-dihydroxy-3,5,8a-trimethyl-4H,4aH,7H,8H,9H-naphtho[2,3-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1beta,8beta)-1,8-Dihydroxy-3,7(11)-eudesmadien-12,8-olide

> <CAS>
366494-92-0

$$$$