(3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one

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Basic information

CAS: 138355-93-8
Standard SMILES: COc1cc2c(cc1OC)[C@@H](Nc1ccc(F)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
InChIKey: HZUKZDZKIJGDAH-ULBKPHCJSA-N
Molecular formula: C29H30FNO7
Average molar mass: 523.5 g/mol
Monoisotopic mass: 523.20063046

Names & identifiers

Preferred name: (3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one
IUPAC: (3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

Names & synonyms

138355-93-8(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((4-Fluorophenyl)amino)-3a,4,9,9a-tetrahydro-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)naphtho(2,3-c)furan-1(3H)-oneCHEMBL99324DTXSID00930075(3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one(3aS,4S,9R,9aR)-4-(4-Fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one4-(4-Fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-oneNaphtho[2,3-c]furan-1(3H)-one, 4-[(4-fluorophenyl)amino]-3a,4,9,9a-tetrahydro-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, [3aS-(3a.alpha.,4.beta.,9.alpha.,9a.beta.)]-

Database identifiers

CAS: 138355-93-8
PubChem CID: 468873
DTXSID: DTXSID00930075
ChEMBL: CHEMBL99324
Nikkaji: J467.436G

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 84.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 8
Heavy atoms: 38
Formal charge: 0
Complexity: 781

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