Mrv0541 05061312442D          

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   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034633

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3

> <INCHI_KEY>
DNKKICSBPVSNIP-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85715925958226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2282675103333323

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.292419359501891

> <JCHEM_POLAR_SURFACE_AREA>
131.5

> <JCHEM_REFRACTIVITY>
106.65329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Piperenol C

> <CAS>
174819-31-9

$$$$