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126223-29-8 | 1H-2-Benzopyran-1-one, 6-(β-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)-
CAS No: 126223-29-8 Catalog No: AG000SDT MDL No:MFCD20274610
Product Description
Catalog Number:
AG000SDT
Chemical Name:
1H-2-Benzopyran-1-one, 6-(β-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)-
CAS Number:
126223-29-8
Molecular Formula:
C24H28O10
Molecular Weight:
476.4731
MDL Number:
MFCD20274610
IUPAC Name:
(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
InChI:
InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1
InChI Key:
GTNBYGORCDLAFG-KAJSMZSISA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc3C[C@H](CCc4ccc(cc4)OC)OC(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
668
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
476.168g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
476.478g/mol
Monoisotopic Mass:
476.168g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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