(2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

C27H32O5 — CID 14585491

About (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

(2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (PubChem CID 14585491) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• PubChem CID: 14585491
• Molecular Formula: C27H32O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.22
• IUPAC Name: (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• SMILES: COc1cc(O)c(C(=O)C2CC=C(C)C(CC=C(C)C)C2c2ccccc2)c(O)c1OC
• InChI: InChI=1S/C27H32O5/c1-16(2)11-13-19-17(3)12-14-20(23(19)18-9-7-6-8-10-18)25(29)24-21(28)15-22(31-4)27(32-5)26(24)30/h6-12,15,19-20,23,28,30H,13-14H2,1-5H3
• InChIKey: INJTZOLDJOVMHP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The IUPAC name of (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (CID 14585491) is (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

What is the SMILES notation for (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The canonical SMILES for (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is COc1cc(O)c(C(=O)C2CC=C(C)C(CC=C(C)C)C2c2ccccc2)c(O)c1OC.

What is the InChIKey of (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The InChIKey is INJTZOLDJOVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-16(2)11-13-19-17(3)12-14-20(23(19)18-9-7-6-8-10-18)25(29)24-21(28)15-22(31-4)27(32-5)26(24)30/h6-12,15,19-20,23,28,30H,13-14H2,1-5H3.

What are the key properties of (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

(2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone has a molecular weight of 436.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 14585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).