6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

C26H30O6 — CID 72732612

About 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 72732612) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 72732612
• Molecular Formula: C26H30O6
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.20
• IUPAC Name: 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)ccc1O
• InChI: InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3
• InChIKey: PMKNILHJZILHLN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
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 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 72732612) is 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)ccc1O.

What is the InChIKey of 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is PMKNILHJZILHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3.

What are the key properties of 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 438.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 72732612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).