4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one

C28H32O6 — CID 11167179

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 11167179) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
• PubChem CID: 11167179
• Molecular Formula: C28H32O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.22
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12
• InChI: InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-20(29)14-21(30)24-26(33)23-18(11-9-16(3)4)13-22(31)25(32)28(23)34-27(19)24/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
• InChIKey: QAOGQIBMQCOARS-LICLKQGHSA-N
• XLogP: 6.51
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
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]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one (CID 11167179) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one.

What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one?

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12.

What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one?

The InChIKey is QAOGQIBMQCOARS-LICLKQGHSA-N. The full InChI is InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-20(29)14-21(30)24-26(33)23-18(11-9-16(3)4)13-22(31)25(32)28(23)34-27(19)24/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+.

What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one?

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 464.56 g/mol, XLogP of 6.51, 7 rotatable bonds, 4 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]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 11167179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).