4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one

C25H30O6 — CID 162995563

About 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one

4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one (PubChem CID 162995563) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
• PubChem CID: 162995563
• Molecular Formula: C25H30O6
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.20
• IUPAC Name: 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
• SMILES: CCO[C@H](C)OC(C)(C)C=CCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
• InChI: InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/t18-/m0/s1
• InChIKey: KVOVLZYNXYSDNA-SFHVURJKSA-N
• XLogP: 5.99
• TPSA: 71.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one?

The IUPAC name of 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one (CID 162995563) is 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one.

What is the SMILES notation for 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one?

The canonical SMILES for 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one is CCO[C@H](C)OC(C)(C)C=CCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12.

What is the InChIKey of 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one?

The InChIKey is KVOVLZYNXYSDNA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/t18-/m0/s1.

What are the key properties of 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one?

4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one has a molecular weight of 426.51 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1S)-1-ethoxyethoxy]-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162995563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).