(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,6-dione

HCID 10683027

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Basic information

CAS: 171422-92-7
Standard SMILES: CC1=C2C[C@@]3(C)[C@H](CCC(=O)[C@@H]3C)C[C@]2(O)OC1=O
InChIKey: AQAVKEZEFHFROC-RZCHIYRCSA-N
Molecular formula: C15H20O4
Average molar mass: 264.32 g/mol
Monoisotopic mass: 264.13615911

Overview

[(4aS)-3,4abeta,5beta-Trimethyl-9abeta-hydroxy-4a,7,8,8abeta,9,9a-hexahydronaphtho[2,3-b]furan]-2,6(4H,5H)-dione has been reported in Petasites japonicus with data available.

Names & identifiers

Preferred name: (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,6-dione
IUPAC: (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,6-dione

Names & synonyms

DTXSID001106366171422-92-7Naphtho[2,3-b]furan-2,6(4H,5H)-dione, 4a,7,8,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, [4aS-(4aI+/-,5I+/-,8aI+/-,9aI+/-)]-

Database identifiers

CAS: 171422-92-7
PubChem CID: 10683027
DTXSID: DTXSID001106366
Nikkaji: J697.505D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 506

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Compound notes

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