Mrv0541 02241210562D          

 19 21  0  0  0  0            999 V2000
    1.1674    0.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029544

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCCC2CC3(O)OC(=O)C(C)=C3C(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3

> <INCHI_KEY>
HOZOKRDCQVUMIA-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61711332573137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9a-dihydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.188694253333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.005102176807554

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.185835594219103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.27554105632678

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.088

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9a-dihydroxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6b,8b-Dihydroxy-7(11)-eremophilen-12,8-olide

> <CAS>
58848-38-7

> <SYNONYMS>
6b,8a-Dihydroxy-7(11)-eremophilen-12,8-olide

$$$$