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157643-56-6 | 1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-, (1R,3S,4R)-rel-
CAS No: 157643-56-6 Catalog No: AG001PKZ MDL No:
Product Description
Catalog Number:
AG001PKZ
Chemical Name:
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-, (1R,3S,4R)-rel-
CAS Number:
157643-56-6
Molecular Formula:
C13H16O6
Molecular Weight:
268.2625
IUPAC Name:
(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
InChI:
InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
InChI Key:
MBTAFMZUDOUGPS-CGKQSRJASA-N
SMILES:
C[C@@H]1O[C@@H](O)c2c([C@H]1C)c(C)c(c(c2O)C(=O)O)O
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
268.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
268.265g/mol
Monoisotopic Mass:
268.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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