(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R,4R,6S,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol

HCID 178965249

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Basic information

Standard SMILES: CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@]23CO[C@@](C)(CC[C@H]2O)[C@H]3C1
InChIKey: SVTDNHQQQWBECF-GITSRQFSSA-N
Molecular formula: C21H36O8
Average molar mass: 416.5 g/mol
Monoisotopic mass: 416.24101811

Overview

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R,4R,6S,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol has been reported in Apium graveolens with data available.

Names & identifiers

Preferred name: (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R,4R,6S,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol
IUPAC: (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R,4R,6S,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 129 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 613

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Compound notes

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