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

C31H32O7 — CID 131832866

About [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone

[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone (PubChem CID 131832866) has the molecular formula C31H32O7 and a molecular weight of 516.59 g/mol. Its IUPAC name is [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone
• PubChem CID: 131832866
• Molecular Formula: C31H32O7
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.21
• IUPAC Name: [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone
• SMILES: CC1=CC(c2c(O)cccc2O)C(C(=O)c2ccc(O)c(/C=C/C(C)C)c2O)C(c2ccc(O)cc2O)C1
• InChI: InChI=1S/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3/b9-7+
• InChIKey: NYDDZMHXNRKMBY-VQHVLOKHSA-N
• XLogP: 6.31
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
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 [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone?

The IUPAC name of [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone (CID 131832866) is [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone.

What is the SMILES notation for [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone?

The canonical SMILES for [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone is CC1=CC(c2c(O)cccc2O)C(C(=O)c2ccc(O)c(/C=C/C(C)C)c2O)C(c2ccc(O)cc2O)C1.

What is the InChIKey of [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone?

The InChIKey is NYDDZMHXNRKMBY-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H32O7/c1-16(2)7-9-20-24(33)12-11-21(30(20)37)31(38)28-22(19-10-8-18(32)15-27(19)36)13-17(3)14-23(28)29-25(34)5-4-6-26(29)35/h4-12,14-16,22-23,28,32-37H,13H2,1-3H3/b9-7+.

What are the key properties of [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone?

[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone has a molecular weight of 516.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 131832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).