[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

C25H40O5 — CID 10905915

About [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (PubChem CID 10905915) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 10905915
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
• SMILES: C/C(=C\COC1CCCCO1)CC/C=C(\C)[C@@H]1C=C(OC(=O)C(C)(C)C)C(C)(C)O1
• InChI: InChI=1S/C25H40O5/c1-18(14-16-28-22-13-8-9-15-27-22)11-10-12-19(2)20-17-21(25(6,7)30-20)29-23(26)24(3,4)5/h12,14,17,20,22H,8-11,13,15-16H2,1-7H3/b18-14+,19-12+/t20-,22?/m0/s1
• InChIKey: VXWVDERGSSRQAY-HMRONJGGSA-N
• XLogP: 5.85
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
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 [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (CID 10905915) is [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is C/C(=C\COC1CCCCO1)CC/C=C(\C)[C@@H]1C=C(OC(=O)C(C)(C)C)C(C)(C)O1.

What is the InChIKey of [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?

The InChIKey is VXWVDERGSSRQAY-HMRONJGGSA-N. The full InChI is InChI=1S/C25H40O5/c1-18(14-16-28-22-13-8-9-15-27-22)11-10-12-19(2)20-17-21(25(6,7)30-20)29-23(26)24(3,4)5/h12,14,17,20,22H,8-11,13,15-16H2,1-7H3/b18-14+,19-12+/t20-,22?/m0/s1.

What are the key properties of [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?

[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 420.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10905915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).