[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

HCID 178974716

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Basic information

Standard SMILES: O=C(OC[C@H]1O[C@@H](Oc2ccc(CCO)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RSRYGNXPKBDNFQ-PEVLUNPASA-N
Molecular formula: C21H24O11
Average molar mass: 452.4 g/mol
Monoisotopic mass: 452.13186159

Overview

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has been reported in Quercus phillyraeoides with data available.

Names & identifiers

Preferred name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
IUPAC: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 186 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 11
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 584

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Compound notes

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