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116212-44-3 | Butanedioic acid, 2-[(2,6-dimethoxybenzoyl)oxy]-3-hydroxy-, (2R,3R)-
CAS No: 116212-44-3 Catalog No: AG000BXV MDL No:
Product Description
Catalog Number:
AG000BXV
Chemical Name:
Butanedioic acid, 2-[(2,6-dimethoxybenzoyl)oxy]-3-hydroxy-, (2R,3R)-
CAS Number:
116212-44-3
Molecular Formula:
C13H14O9
Molecular Weight:
314.2449
IUPAC Name:
2-(2,6-dimethoxybenzoyl)-2,3-dihydroxybutanedioic acid
InChI:
InChI=1S/C13H14O9/c1-21-6-4-3-5-7(22-2)8(6)9(14)13(20,12(18)19)10(15)11(16)17/h3-5,10,15,20H,1-2H3,(H,16,17)(H,18,19)
InChI Key:
OHOYMTBFHDBJSE-UHFFFAOYSA-N
SMILES:
COc1cccc(c1C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)OC
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.064g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
314.246g/mol
Monoisotopic Mass:
314.064g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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