[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

HCID 178961899

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Basic information

Standard SMILES: CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O
InChIKey: SEHVRKPXIDOTRX-WEPHICOPSA-N
Molecular formula: C39H36O9
Average molar mass: 648.7 g/mol
Monoisotopic mass: 648.23593273

Overview

[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone has been reported in Morus alba with data available.

Names & identifiers

Preferred name: [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
IUPAC: [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

Properties

Computed structural properties

XLogP: 7.9
Topological polar surface area: 172 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 48
Formal charge: 0
Complexity: 1,170

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Compound notes

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