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89289-91-8 | (2S,3R,4S,5R,6R)-2-[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CAS No: 89289-91-8 Catalog No: AG0040NK MDL No:
Product Description
Catalog Number:
AG0040NK
Chemical Name:
(2S,3R,4S,5R,6R)-2-[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Number:
89289-91-8
Molecular Formula:
C23H28O10
Molecular Weight:
464.4624
IUPAC Name:
(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1
InChI Key:
ZNWIOJJMPZWSQO-YRDUZITASA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
464.168g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
464.467g/mol
Monoisotopic Mass:
464.168g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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