(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol

HCID 178961891

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Basic information

Standard SMILES: COc1cc(C(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O
InChIKey: MYNDNVUZUIOHDA-JGZRDRAOSA-N
Molecular formula: C21H32O13
Average molar mass: 492.5 g/mol
Monoisotopic mass: 492.18429108

Overview

(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol has been reported in Acanthus ilicifolius, Cistanche salsa, and Phlomoides rotata with data available.

Names & identifiers

Preferred name: (2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
IUPAC: (2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol

Properties

Computed structural properties

XLogP: -2.2
Topological polar surface area: 208 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 13
Rotatable bonds: 8
Heavy atoms: 34
Formal charge: 0
Complexity: 625

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Compound notes

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