methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate

C25H42O6 — CID 134878952

About methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate

methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate (PubChem CID 134878952) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
• PubChem CID: 134878952
• Molecular Formula: C25H42O6
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.30
• IUPAC Name: methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1COC(C)(C)OC[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
• InChI: InChI=1S/C25H42O6/c1-6-7-10-14-23(31-20(2)26)17-16-22-19-30-25(3,4)29-18-21(22)13-11-8-9-12-15-24(27)28-5/h8,11,16-17,21-23H,6-7,9-10,12-15,18-19H2,1-5H3/b11-8-,17-16+/t21-,22-,23-/m0/s1
• InChIKey: HYEQDAOGMCUBSA-SVAZBPEHSA-N
• XLogP: 5.36
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate (CID 134878952) is methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@H]1COC(C)(C)OC[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O.

What is the InChIKey of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?

The InChIKey is HYEQDAOGMCUBSA-SVAZBPEHSA-N. The full InChI is InChI=1S/C25H42O6/c1-6-7-10-14-23(31-20(2)26)17-16-22-19-30-25(3,4)29-18-21(22)13-11-8-9-12-15-24(27)28-5/h8,11,16-17,21-23H,6-7,9-10,12-15,18-19H2,1-5H3/b11-8-,17-16+/t21-,22-,23-/m0/s1.

What are the key properties of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?

methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate has a molecular weight of 438.61 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate is sourced from PubChem (CID 134878952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).