Chloroambrosin

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Basic information

CAS: 126026-59-3
Standard SMILES: C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C=C(Cl)C(=O)[C@@]21C
InChIKey: IWODEDMZZHXMJY-UHEPVNHGSA-N
Molecular formula: C15H17ClO3
Average molar mass: 280.74 g/mol
Monoisotopic mass: 280.0866221

Overview

Chloroambrosin has been reported in Ambrosia maritima and Ambrosia artemisiifolia with data available.

Names & identifiers

Preferred name: Chloroambrosin
IUPAC: (3aS,6S,6aR,9aR,9bR)-8-chloro-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione

Names & synonyms

Chloroambrosin126026-59-3DTXSID90155058(3aS,6S,6aR,9aR,9bR)-8-chloro-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione(3aS,6S,6aR,9aR,9bR)-8-chloro-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno(8,7-b)furan-2,9-dioneRefChem:125369DTXCID7077549(3aS,6S,6aR,9aR,9bR)-8-Chloro-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione

Database identifiers

CAS: 126026-59-3
PubChem CID: 182744
DTXSID: DTXSID90155058

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 521

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Compound notes

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