methyl (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate

HCID 178975727

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Basic information

Standard SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C(=O)OC)[C@@H]1CO1
InChIKey: OTHKZJXITUPWCP-UZUZRIADSA-N
Molecular formula: C21H32O3
Average molar mass: 332.5 g/mol
Monoisotopic mass: 332.23514488

Overview

methyl (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate has been reported in Aframomum alboviolaceum with data available.

Names & identifiers

Preferred name: methyl (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate
IUPAC: methyl (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-oxiran-2-yl]but-2-enoate

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 559

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Compound notes

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