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116129-80-7 | Butanedioic acid, (phenylmethyl)-, 1-(phenylmethyl) ester, (2R)- (9CI)
CAS No: 116129-80-7 Catalog No: AG000BPO MDL No:
Product Description
Catalog Number:
AG000BPO
Chemical Name:
Butanedioic acid, (phenylmethyl)-, 1-(phenylmethyl) ester, (2R)- (9CI)
CAS Number:
116129-80-7
Molecular Formula:
C18H17O4-
Molecular Weight:
297.3252
IUPAC Name:
(3R)-3-benzyl-4-oxo-4-phenylmethoxybutanoic acid
InChI:
InChI=1S/C18H18O4/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)/t16-/m1/s1
InChI Key:
ZXEOHROMGBZHPE-MRXNPFEDSA-N
SMILES:
[O-]C(=O)C[C@H](C(=O)OCc1ccccc1)Cc1ccccc1
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
298.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.338g/mol
Monoisotopic Mass:
298.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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