2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate

C26H42O7 — CID 57064504

About 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate

2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate (PubChem CID 57064504) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
• PubChem CID: 57064504
• Molecular Formula: C26H42O7
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.29
• IUPAC Name: 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate
• SMILES: CC(=O)OCC=C1CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(CC=C(C)C)OC(C)=O)OC1
• InChI: InChI=1S/C26H42O7/c1-18(2)10-12-24(32-21(5)28)19(3)9-8-15-26(7)25(33-22(6)29)13-11-23(17-31-26)14-16-30-20(4)27/h10,14,19,24-25H,8-9,11-13,15-17H2,1-7H3/t19?,24?,25-,26+/m1/s1
• InChIKey: NRPHQUBDJIBXIR-AWLJAHRVSA-N
• XLogP: 5.07
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?

The IUPAC name of 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate (CID 57064504) is 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate.

What is the SMILES notation for 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?

The canonical SMILES for 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate is CC(=O)OCC=C1CC[C@@H](OC(C)=O)[C@](C)(CCCC(C)C(CC=C(C)C)OC(C)=O)OC1.

What is the InChIKey of 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?

The InChIKey is NRPHQUBDJIBXIR-AWLJAHRVSA-N. The full InChI is InChI=1S/C26H42O7/c1-18(2)10-12-24(32-21(5)28)19(3)9-8-15-26(7)25(33-22(6)29)13-11-23(17-31-26)14-16-30-20(4)27/h10,14,19,24-25H,8-9,11-13,15-17H2,1-7H3/t19?,24?,25-,26+/m1/s1.

What are the key properties of 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate?

2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate has a molecular weight of 466.62 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,7S)-6-acetyloxy-7-(5-acetyloxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl acetate is sourced from PubChem (CID 57064504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).