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133269-68-8 | Butanedioic acid, [(3,4,5-trimethoxyphenyl)methyl]-, 1-methyl ester, (S)- (9CI)
CAS No: 133269-68-8 Catalog No: AG0014I8 MDL No:
Product Description
Catalog Number:
AG0014I8
Chemical Name:
Butanedioic acid, [(3,4,5-trimethoxyphenyl)methyl]-, 1-methyl ester, (S)- (9CI)
CAS Number:
133269-68-8
Molecular Formula:
C15H19O7-
Molecular Weight:
311.3072
IUPAC Name:
4-methoxy-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]butanoate
InChI:
InChI=1S/C15H20O7/c1-19-11-6-9(7-12(20-2)14(11)21-3)5-10(8-13(16)17)15(18)22-4/h6-7,10H,5,8H2,1-4H3,(H,16,17)/p-1
InChI Key:
MDPASBRYOIFVSQ-UHFFFAOYSA-M
SMILES:
COC(=O)[C@@H](Cc1cc(OC)c(c(c1)OC)OC)CC(=O)[O-]
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.113g/mol
Formal Charge:
-1
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.31g/mol
Monoisotopic Mass:
311.113g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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