(2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

HCID 46705486

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Basic information

CAS: 152686-85-6
Standard SMILES: COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RYVGCUJETSKZDU-YQHZJLNZSA-N
Molecular formula: C23H34O14
Average molar mass: 534.5 g/mol
Monoisotopic mass: 534.19485575

Names & identifiers

Preferred name: (2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC: (2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Names & synonyms

152686-85-6orb2695087CHEMBL4874788DTXSID501124179C23H34O14TN8249NCGC00385685-01(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl beta-D-glucopyranoside(2E)-3-[4-(I(2)-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl I(2)-D-glucopyranosideNCGC00385685-01_C23H34O14_(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl beta-D-glucopyranoside

Database identifiers

CAS: 152686-85-6
PubChem CID: 46705486
DTXSID: DTXSID501124179
ChEMBL: CHEMBL4874788
Nikkaji: J782.476I

Properties

Computed structural properties

XLogP: -2.1
Topological polar surface area: 217 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 14
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 697

Experimental & physicochemical properties

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