4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one

C29H34O6 — CID 25209201

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 25209201) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
• PubChem CID: 25209201
• Molecular Formula: C29H34O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.24
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+
• InChIKey: IFIXCYWLTZMGQX-WOJGMQOQSA-N
• XLogP: 6.82
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one (CID 25209201) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one.

What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one?

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one is COc1cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C.

What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one?

The InChIKey is IFIXCYWLTZMGQX-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+.

What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one?

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 478.59 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 25209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).