[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone

C35H30O7 — CID 134412729

About [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone

[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone (PubChem CID 134412729) has the molecular formula C35H30O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
• PubChem CID: 134412729
• Molecular Formula: C35H30O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
• SMILES: CC1=CC(c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)C(C(=O)c2ccc(O)cc2O)C(c2ccccc2C)C1
• InChI: InChI=1S/C35H30O7/c1-18-11-26(24-6-4-3-5-19(24)2)33(35(41)25-10-9-22(36)16-28(25)38)27(12-18)34-29(39)13-21(14-30(34)40)31-15-20-7-8-23(37)17-32(20)42-31/h3-10,12-17,26-27,33,36-40H,11H2,1-2H3
• InChIKey: NWSHTDNNNHUNLQ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone?

The IUPAC name of [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone (CID 134412729) is [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone.

What is the SMILES notation for [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone?

The canonical SMILES for [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone is CC1=CC(c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)C(C(=O)c2ccc(O)cc2O)C(c2ccccc2C)C1.

What is the InChIKey of [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone?

The InChIKey is NWSHTDNNNHUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O7/c1-18-11-26(24-6-4-3-5-19(24)2)33(35(41)25-10-9-22(36)16-28(25)38)27(12-18)34-29(39)13-21(14-30(34)40)31-15-20-7-8-23(37)17-32(20)42-31/h3-10,12-17,26-27,33,36-40H,11H2,1-2H3.

What are the key properties of [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone?

[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone has a molecular weight of 562.62 g/mol, XLogP of 7.65, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-4-methyl-6-(2-methylphenyl)cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 134412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).