3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one

HCID 178975734

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Basic information

Standard SMILES: CC1=C(/C=C/[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CC(=O)C1
InChIKey: CHEIWKRTMHHGDF-JVCYRXHHSA-N
Molecular formula: C19H30O7
Average molar mass: 370.4 g/mol
Monoisotopic mass: 370.1991533

Overview

3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one has been reported in Isodon sculponeatus with data available.

Names & identifiers

Preferred name: 3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one
IUPAC: 3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 116 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 580

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Compound notes

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