(2R)-2,3-dihydroxy-1-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

HCID 178961863

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Basic information

Standard SMILES: COc1cc([C@@H]2Oc3c(OC)cc(C(=O)[C@H](O)CO)cc3[C@H]2CO)ccc1O
InChIKey: MRPSCUONCYIKEY-MUKKUYKPSA-N
Molecular formula: C20H22O8
Average molar mass: 390.4 g/mol
Monoisotopic mass: 390.13146766

Overview

(2R)-2,3-dihydroxy-1-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one has been reported in Xanthium sibiricum with data available.

Names & identifiers

Preferred name: (2R)-2,3-dihydroxy-1-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
IUPAC: (2R)-2,3-dihydroxy-1-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

Names & synonyms

CHEMBL3594194

Database identifiers

ChEMBL: CHEMBL3594194

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 126 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 528

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Compound notes

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