(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol

C34H64F2O4Si — CID 59958193

About (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol

(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol (PubChem CID 59958193) has the molecular formula C34H64F2O4Si and a molecular weight of 602.96 g/mol. Its IUPAC name is (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

• Compound Name: (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
• PubChem CID: 59958193
• Molecular Formula: C34H64F2O4Si
• Molecular Weight: 602.96 g/mol
• Exact Mass: 602.45
• IUPAC Name: (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
• SMILES: CCCCCCCCC1C(O)CC(OC2CCCCO2)[C@@H]1/C=C/C(O[Si](C)(C)C(C)(C)C)C(F)(F)CCCCCC
• InChI: InChI=1S/C34H64F2O4Si/c1-8-10-12-14-15-16-20-27-28(30(26-29(27)37)39-32-21-17-19-25-38-32)22-23-31(40-41(6,7)33(3,4)5)34(35,36)24-18-13-11-9-2/h22-23,27-32,37H,8-21,24-26H2,1-7H3/b23-22+/t27?,28-,29?,30?,31?,32?/m1/s1
• InChIKey: UIRHRTFCEIFLHQ-SJMKPUFKSA-N
• XLogP: 10.20
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.96
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol?

The IUPAC name of (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol (CID 59958193) is (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol.

What is the SMILES notation for (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol?

The canonical SMILES for (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol is CCCCCCCCC1C(O)CC(OC2CCCCO2)[C@@H]1/C=C/C(O[Si](C)(C)C(C)(C)C)C(F)(F)CCCCCC.

What is the InChIKey of (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol?

The InChIKey is UIRHRTFCEIFLHQ-SJMKPUFKSA-N. The full InChI is InChI=1S/C34H64F2O4Si/c1-8-10-12-14-15-16-20-27-28(30(26-29(27)37)39-32-21-17-19-25-38-32)22-23-31(40-41(6,7)33(3,4)5)34(35,36)24-18-13-11-9-2/h22-23,27-32,37H,8-21,24-26H2,1-7H3/b23-22+/t27?,28-,29?,30?,31?,32?/m1/s1.

What are the key properties of (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol?

(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol has a molecular weight of 602.96 g/mol, XLogP of 10.20, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 59958193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).