2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C34H44O6 — CID 25253452

About 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 25253452) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 25253452
• Molecular Formula: C34H44O6
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES: COc1cc2c(c(OC)c1CC=C(C)C)C(=O)CC(c1ccc(OC)c(OC)c1C/C=C(\C)CCC=C(C)C)O2
• InChI: InChI=1S/C34H44O6/c1-21(2)11-10-12-23(5)14-16-25-24(17-18-28(36-6)33(25)38-8)30-19-27(35)32-31(40-30)20-29(37-7)26(34(32)39-9)15-13-22(3)4/h11,13-14,17-18,20,30H,10,12,15-16,19H2,1-9H3/b23-14+
• InChIKey: FLVGXZIYZZHIFQ-OEAKJJBVSA-N
• XLogP: 8.17
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 25253452) is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1cc2c(c(OC)c1CC=C(C)C)C(=O)CC(c1ccc(OC)c(OC)c1C/C=C(\C)CCC=C(C)C)O2.

What is the InChIKey of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The InChIKey is FLVGXZIYZZHIFQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C34H44O6/c1-21(2)11-10-12-23(5)14-16-25-24(17-18-28(36-6)33(25)38-8)30-19-27(35)32-31(40-30)20-29(37-7)26(34(32)39-9)15-13-22(3)4/h11,13-14,17-18,20,30H,10,12,15-16,19H2,1-9H3/b23-14+.

What are the key properties of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 548.72 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 25253452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).