methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H58F2O6Si — CID 56998241

About methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 56998241) has the molecular formula C32H58F2O6Si and a molecular weight of 604.89 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 56998241
• Molecular Formula: C32H58F2O6Si
• Molecular Weight: 604.89 g/mol
• Exact Mass: 604.40
• IUPAC Name: methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCC(F)(F)C(CCC[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H58F2O6Si/c1-8-21-32(33,34)28(40-41(6,7)31(2,3)4)18-15-17-25-24(16-11-9-10-12-19-29(36)37-5)26(35)23-27(25)39-30-20-13-14-22-38-30/h9,11,24-28,30,35H,8,10,12-23H2,1-7H3/t24-,25-,26+,27-,28?,30?/m1/s1
• InChIKey: ZHKWTTYUZKMMEU-UJCRYAHBSA-N
• XLogP: 8.18
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 56998241) is methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCC(F)(F)C(CCC[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is ZHKWTTYUZKMMEU-UJCRYAHBSA-N. The full InChI is InChI=1S/C32H58F2O6Si/c1-8-21-32(33,34)28(40-41(6,7)31(2,3)4)18-15-17-25-24(16-11-9-10-12-19-29(36)37-5)26(35)23-27(25)39-30-20-13-14-22-38-30/h9,11,24-28,30,35H,8,10,12-23H2,1-7H3/t24-,25-,26+,27-,28?,30?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 604.89 g/mol, XLogP of 8.18, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 56998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).