Mrv1572004251601282D          

 17 18  0  0  1  0            999 V2000
    3.6334    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    1.4684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2261    2.1829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7374    3.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13  3  1  1  0  0  0
 13 11  1  6  0  0  0
 14  4  1  6  0  0  0
 14 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005597

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)[C@]1(CC)O[C@@]1(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-,14-/m0/s1

> <INCHI_KEY>
MNSJAWVIQMGRPA-KBPBESRZSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.295

> <EXACT_MASS>
234.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.78747487690513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.1657712350000007

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.357271266104483

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
64.5494

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL ALPHA-ETHYL-BETA-METHYL-BETA-PHENYLGLYCIDATE

> <CAS>
56630-76-3

$$$$