(5R,8S,8aR)-3,8-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

HCID 178961815

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Basic information

Standard SMILES: CC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H](C)[C@H]2CC1=O
InChIKey: GEPTZQCOTWXOER-FKLQQVSNSA-N
Molecular formula: C21H34O7
Average molar mass: 398.5 g/mol
Monoisotopic mass: 398.23045343

Overview

(5R,8S,8aR)-3,8-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has been reported in Gardenia jasminoides with data available.

Names & identifiers

Preferred name: (5R,8S,8aR)-3,8-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
IUPAC: (5R,8S,8aR)-3,8-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 116 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 28
Formal charge: 0
Complexity: 628

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Compound notes

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