Mrv0541 05061310252D          

 19 20  0  0  0  0            999 V2000
    1.1165   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031747

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)C(C)(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3

> <INCHI_KEY>
KHRRUNIMAKHJPR-UHFFFAOYSA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.301

> <EXACT_MASS>
262.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.491283010799396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.117140346666668

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.852928162211622

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.057430953407525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.210708985571668

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
71.84589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enokipodin D

> <CAS>
359701-29-4

$$$$