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17997-57-8 | 2-Naphthalenecarboxylic acid, 3,4-dihydro-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-, cis- (9CI)
CAS No: 17997-57-8 Catalog No: AG0021JY MDL No:
Product Description
Catalog Number:
AG0021JY
Chemical Name:
2-Naphthalenecarboxylic acid, 3,4-dihydro-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-, cis- (9CI)
CAS Number:
17997-57-8
Molecular Formula:
C22H24O9
Molecular Weight:
432.4206
IUPAC Name:
6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylic acid
InChI:
InChI=1S/C22H24O9/c1-28-14-7-11(8-15(29-2)19(14)24)17-13(9-23)12(22(26)27)5-10-6-16(30-3)20(25)21(31-4)18(10)17/h5-8,13,17,23-25H,9H2,1-4H3,(H,26,27)
InChI Key:
XCPQBTNKYMMDJL-UHFFFAOYSA-N
SMILES:
OC[C@@H]1C(=Cc2c([C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)c(c(c2)OC)O)C(=O)O
NSC Number:
106052
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.142g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
432.425g/mol
Monoisotopic Mass:
432.142g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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