8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one

C28H30O6 — CID 72792360

About 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one

8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one (PubChem CID 72792360) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one.

Molecular Properties

• Compound Name: 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
• PubChem CID: 72792360
• Molecular Formula: C28H30O6
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.20
• IUPAC Name: 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
• SMILES: CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3c4c(c(O)cc3oc12)OC(C)(C)C=C4
• InChI: InChI=1S/C28H30O6/c1-15(2)7-6-8-16(3)9-10-17-19(29)13-20(30)24-25(32)23-18-11-12-28(4,5)34-26(18)21(31)14-22(23)33-27(17)24/h7,9,11-14,29-31H,6,8,10H2,1-5H3
• InChIKey: GOLPEIAEOMFCOY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one?

The IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one (CID 72792360) is 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one.

What is the SMILES notation for 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one?

The canonical SMILES for 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one is CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3c4c(c(O)cc3oc12)OC(C)(C)C=C4.

What is the InChIKey of 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one?

The InChIKey is GOLPEIAEOMFCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-15(2)7-6-8-16(3)9-10-17-19(29)13-20(30)24-25(32)23-18-11-12-28(4,5)34-26(18)21(31)14-22(23)33-27(17)24/h7,9,11-14,29-31H,6,8,10H2,1-5H3.

What are the key properties of 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one?

8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one has a molecular weight of 462.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 72792360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).