Mrv1652306031606412D          

 19 20  0  0  0  0            999 V2000
    3.9105   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043196

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCC(C)CC1OC(=O)C1OC(O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3

> <INCHI_KEY>
KXKDZLRTIFHOHW-UHFFFAOYSA-N

> <FORMULA>
C14H24O4S

> <MOLECULAR_WEIGHT>
288.4

> <EXACT_MASS>
288.139530427

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.563577319320405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)cyclohexyl 5-hydroxy-1,3-oxathiolane-2-carboxylate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.04922423

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049318721596228

> <JCHEM_PKA_STRONGEST_BASIC>
-4.089427991173809

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.4011

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-methylcyclohexyl 5-hydroxy-1,3-oxathiolane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate

> <CAS>
147126-62-3

$$$$