1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol

C₁₆H₂₀O₄ — CID 154410303

About 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol

1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 154410303) has the molecular formula C₁₆H₂₀O₄ and a molecular weight of 276.33 g/mol. Its IUPAC name is 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

• Compound Name: 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol
• PubChem CID: 154410303
• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.14
• IUPAC Name: 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol
• SMILES: COC1=CC(CCc2ccccc2)=CC(O)C1(O)OC
• InChI: InChI=1S/C16H20O4/c1-19-15-11-13(10-14(17)16(15,18)20-2)9-8-12-6-4-3-5-7-12/h3-7,10-11,14,17-18H,8-9H2,1-2H3
• InChIKey: QVOHZMWUZIVIES-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.33
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol?

The IUPAC name of 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol (CID 154410303) is 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol.

What is the SMILES notation for 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol?

The canonical SMILES for 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol is COC1=CC(CCc2ccccc2)=CC(O)C1(O)OC.

What is the InChIKey of 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol?

The InChIKey is QVOHZMWUZIVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-15-11-13(10-14(17)16(15,18)20-2)9-8-12-6-4-3-5-7-12/h3-7,10-11,14,17-18H,8-9H2,1-2H3.

What are the key properties of 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol?

1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 276.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 154410303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154410303 — identifiers, structure, computed properties (public domain)

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