Mrv0541 02241219242D          

 18 20  0  0  0  0            999 V2000
   -0.9298   -2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    1.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.3746    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 12  1  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  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
M  END
> <DATABASE_ID>
CHEM029902

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3

> <INCHI_KEY>
QWJVXAZUVABFEO-UHFFFAOYSA-N

> <FORMULA>
C14H20O4

> <MOLECULAR_WEIGHT>
252.3062

> <EXACT_MASS>
252.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.615687393064697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.46786524166666654

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.516430695311026

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0891874111645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0063783024941024

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
66.3041

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,7H,8H,9aH,9bH-naphtho[1,2-c]furan-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3alpha-Hydroxyoreadone

> <CAS>
124869-06-3

$$$$