Mrv0541 05061306382D          

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   -0.3280   -3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027038

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O5/c1-12(2)8-17(20)22-10-19(11-23-19)15-7-6-14(5)9-16(15)24-18(21)13(3)4/h6-7,9,12-13H,8,10-11H2,1-5H3

> <INCHI_KEY>
QVGMYLIEMRLBGN-UHFFFAOYSA-N

> <FORMULA>
C19H26O5

> <MOLECULAR_WEIGHT>
334.4067

> <EXACT_MASS>
334.178023942

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73599499251948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.208384888333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253603404173401

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
89.81119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene

> <CAS>
71939-56-5

$$$$