Mrv0541 02241209462D          

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   -2.1353   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025256

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-11-16-15(5)20(22)24-18(16)10-12(2)8-7-9-14(17)4/h9-10,13,16-18H,5-8,11H2,1-4H3/b12-10+,14-9+

> <INCHI_KEY>
HNBSPEQFYAYDLE-LSBMZBKTSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92095294650849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.714571780333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6677344221184836

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
94.41579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1(10)E,4E,6a,9b)-9-(2-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

$$$$