[(1S,2S,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

C39H36O9 — CID 162915380

About [(1S,2S,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

[(1S,2S,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 (PubChem CID 162915380) has the molecular formula C39H36O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is [(1S,2S,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.

Molecular Properties

• Compound Name: [(1S,2S,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
• PubChem CID: 162915380
• Molecular Formula: C39H36O9
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.24
• IUPAC Name: [(1S,2S,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
• 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
• InChI: InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29-,36-/m0/s1
• InChIKey: SEHVRKPXIDOTRX-IAQPGQJMSA-N
• XLogP: 8.26
• TPSA: 171.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,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?

The IUPAC name of [(1S,2S,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 (CID 162915380) is [(1S,2S,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.

What is the SMILES notation for [(1S,2S,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?

The canonical SMILES for [(1S,2S,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 is 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.

What is the InChIKey of [(1S,2S,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?

The InChIKey is SEHVRKPXIDOTRX-IAQPGQJMSA-N. The full InChI is InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29-,36-/m0/s1.

What are the key properties of [(1S,2S,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?

[(1S,2S,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 a molecular weight of 648.71 g/mol, XLogP of 8.26, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,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 is sourced from PubChem (CID 162915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).