2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid

C33H32O9 — CID 131832600

About 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid

2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 131832600) has the molecular formula C33H32O9 and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 131832600
• Molecular Formula: C33H32O9
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(C)=CCc1c(O)ccc2cc(-c3cc(O)c(C4C=C(C)CC(c5cc(O)c(O)cc5O)C4C(=O)O)c(O)c3)oc12
• InChI: InChI=1S/C33H32O9/c1-15(2)4-6-19-23(34)7-5-17-12-29(42-32(17)19)18-10-27(38)31(28(39)11-18)22-9-16(3)8-21(30(22)33(40)41)20-13-25(36)26(37)14-24(20)35/h4-5,7,9-14,21-22,30,34-39H,6,8H2,1-3H3,(H,40,41)
• InChIKey: APOAUMSKFSHYGA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 171.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid (CID 131832600) is 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid is CC(C)=CCc1c(O)ccc2cc(-c3cc(O)c(C4C=C(C)CC(c5cc(O)c(O)cc5O)C4C(=O)O)c(O)c3)oc12.

What is the InChIKey of 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is APOAUMSKFSHYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O9/c1-15(2)4-6-19-23(34)7-5-17-12-29(42-32(17)19)18-10-27(38)31(28(39)11-18)22-9-16(3)8-21(30(22)33(40)41)20-13-25(36)26(37)14-24(20)35/h4-5,7,9-14,21-22,30,34-39H,6,8H2,1-3H3,(H,40,41).

What are the key properties of 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid?

2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 572.61 g/mol, XLogP of 6.76, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 131832600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).