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87343-22-4 | 1,2-Cyclohexanedicarboxylic acid, mono(phenylmethyl) ester, cis-
CAS No: 87343-22-4 Catalog No: AG004L18 MDL No:
Product Description
Catalog Number:
AG004L18
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, mono(phenylmethyl) ester, cis-
CAS Number:
87343-22-4
Molecular Formula:
C15H17O4-
Molecular Weight:
261.2931
IUPAC Name:
(1S,2R)-2-phenylmethoxycarbonylcyclohexane-1-carboxylate
InChI:
InChI=1S/C15H18O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)/p-1/t12-,13+/m0/s1
InChI Key:
HTICJOPDXYGIBI-QWHCGFSZSA-M
SMILES:
O=C([C@@H]1CCCC[C@@H]1C(=O)[O-])OCc1ccccc1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
261.113g/mol
Formal Charge:
-1
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.297g/mol
Monoisotopic Mass:
261.113g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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