7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one

C25H30O5 — CID 14186718

About 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one (PubChem CID 14186718) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one.

Molecular Properties

• Compound Name: 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
• PubChem CID: 14186718
• Molecular Formula: C25H30O5
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.21
• IUPAC Name: 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc2cc3c(c(O)c2c1O)C(=O)CC(C)(O)C3
• InChI: InChI=1S/C25H30O5/c1-14(2)6-5-7-15(3)8-9-18-19(26)11-16-10-17-12-25(4,30)13-20(27)21(17)24(29)22(16)23(18)28/h6,8,10-11,26,28-30H,5,7,9,12-13H2,1-4H3/b15-8+
• InChIKey: GUJKRVVBNWGDJR-OVCLIPMQSA-N
• XLogP: 5.07
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one?

The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one (CID 14186718) is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one.

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

The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one is CC(C)=CCC/C(C)=C/Cc1c(O)cc2cc3c(c(O)c2c1O)C(=O)CC(C)(O)C3.

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

The InChIKey is GUJKRVVBNWGDJR-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H30O5/c1-14(2)6-5-7-15(3)8-9-18-19(26)11-16-10-17-12-25(4,30)13-20(27)21(17)24(29)22(16)23(18)28/h6,8,10-11,26,28-30H,5,7,9,12-13H2,1-4H3/b15-8+.

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

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 14186718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).