Deoxyvernolepin

HCID 3085152

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Basic information

CAS: 59076-96-9
Standard SMILES: C=C[C@]12CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)C(=O)OC2
InChIKey: NAIPSDLJLKUCLB-OZTPJHRESA-N
Molecular formula: C15H16O4
Average molar mass: 260.28 g/mol
Monoisotopic mass: 260.10485899

Overview

structure

Names & identifiers

Preferred name: Deoxyvernolepin
IUPAC: (3aS,5aR,9aR,9bS)-5a-ethenyl-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione

Names & synonyms

Deoxyvernolepin59076-96-9RefChem:132011(3aS,5aR,9aR,9bS)-5a-ethenyl-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dioneCHEMBL3251758DTXSID909745295a-Ethenyl-3,9-dimethylideneoctahydro-2H-furo[2,3-f][2]benzopyran-2,8(3H)-dione(3aS,5aR,9aR,9bS)-5a-Ethenyl-3,9-dimethylideneoctahydro-2H-furo[2,3-f][2]benzopyran-2,8(3H)-dione2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 5a-ethenyloctahydro-3,9-bis(methylene)-, (3aS-(3aalpha,5aalpha,9aalpha,9bbeta))-

Database identifiers

CAS: 59076-96-9
PubChem CID: 3085152
DTXSID: DTXSID90974529
ChEMBL: CHEMBL3251758
Nikkaji: J611.313C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 518

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