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124814-79-5 | [1,1'-Biphenyl]-2,2'-dicarboxylic acid, 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy-
CAS No: 124814-79-5 Catalog No: AG000MRJ MDL No:
Product Description
Catalog Number:
AG000MRJ
Chemical Name:
[1,1'-Biphenyl]-2,2'-dicarboxylic acid, 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy-
CAS Number:
124814-79-5
Molecular Formula:
C21H14O15
Molecular Weight:
506.3269
IUPAC Name:
2-[6-carboxy-3-(6-carboxy-2,3,4-trihydroxyphenoxy)-2,4-dihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
InChI:
InChI=1S/C21H14O15/c22-7-1-4(19(30)31)10(14(27)12(7)25)11-5(20(32)33)2-9(24)18(15(11)28)36-17-6(21(34)35)3-8(23)13(26)16(17)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
InChI Key:
DFVVBTRVNBCCLA-UHFFFAOYSA-N
SMILES:
Oc1cc(C(=O)O)c(c(c1Oc1c(cc(c(c1O)O)O)C(=O)O)O)c1c(cc(c(c1O)O)O)C(=O)O
Properties
Complexity:
836
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.033g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
506.328g/mol
Monoisotopic Mass:
506.033g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
283A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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