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115005-78-2 | β-D-Glucopyranosiduronic acid, 4-hydroxy-3,5-bis(1-methylethyl)phenyl
CAS No: 115005-78-2 Catalog No: AG000FL6 MDL No:
Product Description
Catalog Number:
AG000FL6
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-hydroxy-3,5-bis(1-methylethyl)phenyl
CAS Number:
115005-78-2
Molecular Formula:
C18H26O8
Molecular Weight:
370.3942
IUPAC Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C18H26O8/c1-7(2)10-5-9(6-11(8(3)4)12(10)19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h5-8,13-16,18-22H,1-4H3,(H,23,24)/t13-,14-,15+,16-,18+/m0/s1
InChI Key:
UXCRGVWMLWGVRH-RNGZQALNSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc(C(C)C)c(c(c2)C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
370.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
370.398g/mol
Monoisotopic Mass:
370.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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