Mrv0541 05061309502D          

 18 19  0  0  0  0            999 V2000
    2.3159   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -2.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031036

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC1=C(CO)COC1=O)C1=CCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3

> <INCHI_KEY>
ASKJTZIKSPCIKT-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.74097010108115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(4,4-dimethylcyclopent-1-en-1-yl)propyl]-4-(hydroxymethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.409398543

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.680497523326203

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195137712450865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7928369302730722

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.8349

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(4,4-dimethylcyclopent-1-en-1-yl)propyl]-4-(hydroxymethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lactaronecatorin A

> <CAS>
62824-38-8

$$$$