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75871-96-4 | (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS No: 75871-96-4 Catalog No: AG0059UV MDL No:
Product Description
Catalog Number:
AG0059UV
Chemical Name:
(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Number:
75871-96-4
Molecular Formula:
C22H26O10
Molecular Weight:
450.4358
IUPAC Name:
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1
InChI Key:
IJMWYFHXJWRHQH-PSWNVJQFSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
450.153g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
450.44g/mol
Monoisotopic Mass:
450.153g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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