Mrv0541 05061306382D          

 23 24  0  0  0  0            999 V2000
    3.1922   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027036

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3

> <INCHI_KEY>
OLARKEMZPWGFJU-UHFFFAOYSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.3802

> <EXACT_MASS>
320.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51356037864191

> <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 2-methylpropanoate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.0197834053333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253650410485524

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
85.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene

> <CAS>
22518-06-5

$$$$