methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate

C29H54O5Si — CID 10768034

About methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (PubChem CID 10768034) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
• PubChem CID: 10768034
• Molecular Formula: C29H54O5Si
• Molecular Weight: 510.83 g/mol
• Exact Mass: 510.37
• IUPAC Name: methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
• SMILES: CCCCCC(/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC)OC(C)=O
• InChI: InChI=1S/C29H54O5Si/c1-9-10-13-16-25(33-23(2)30)21-19-24-20-22-27(34-35(7,8)29(3,4)5)26(24)17-14-11-12-15-18-28(31)32-6/h19,21,24-27H,9-18,20,22H2,1-8H3/b21-19+/t24-,25?,26+,27-/m0/s1
• InChIKey: CLRCCJQSGOREMS-RZMFWNNJSA-N
• XLogP: 7.98
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.83
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (CID 10768034) is methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is CCCCCC(/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC)OC(C)=O.

What is the InChIKey of methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?

The InChIKey is CLRCCJQSGOREMS-RZMFWNNJSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-9-10-13-16-25(33-23(2)30)21-19-24-20-22-27(34-35(7,8)29(3,4)5)26(24)17-14-11-12-15-18-28(31)32-6/h19,21,24-27H,9-18,20,22H2,1-8H3/b21-19+/t24-,25?,26+,27-/m0/s1.

What are the key properties of methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?

methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate has a molecular weight of 510.83 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is sourced from PubChem (CID 10768034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).