9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid

C35H64F2O6Si — CID 59910701

IUPAC9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid
SMILESCCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H64F2O6Si/c1-7-8-9-17-24-35(36,37)31(43-44(5,6)34(2,3)4)23-22-28-27(19-14-12-10-11-13-15-20-32(39)40)29(38)26-30(28)42-33-21-16-18-25-41-33/h22-23,27-31,33,38H,7-21,24-26H2,1-6H3,(H,39,40)/b23-22+/t27-,28-,29+,30-,31?,33?/m1/s1
InChIKeyQRGMFQIKWPGBBI-RFAPQDDKSA-N
MW646.97 g/mol
LogP9.65
Rot. Bonds21

About 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid

9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid (PubChem CID 59910701) has the molecular formula C35H64F2O6Si and a molecular weight of 646.97 g/mol. Its IUPAC name is 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid.

Molecular Properties

Compound Name9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid
PubChem CID59910701
Molecular FormulaC35H64F2O6Si
Molecular Weight646.97 g/mol
Exact Mass646.44
IUPAC Name9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid
SMILESCCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H64F2O6Si/c1-7-8-9-17-24-35(36,37)31(43-44(5,6)34(2,3)4)23-22-28-27(19-14-12-10-11-13-15-20-32(39)40)29(38)26-30(28)42-33-21-16-18-25-41-33/h22-23,27-31,33,38H,7-21,24-26H2,1-6H3,(H,39,40)/b23-22+/t27-,28-,29+,30-,31?,33?/m1/s1
InChIKeyQRGMFQIKWPGBBI-RFAPQDDKSA-N
XLogP9.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.97
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid?
The IUPAC name of 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid (CID 59910701) is 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid.
What is the SMILES notation for 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid?
The canonical SMILES for 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid is CCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid?
The InChIKey is QRGMFQIKWPGBBI-RFAPQDDKSA-N. The full InChI is InChI=1S/C35H64F2O6Si/c1-7-8-9-17-24-35(36,37)31(43-44(5,6)34(2,3)4)23-22-28-27(19-14-12-10-11-13-15-20-32(39)40)29(38)26-30(28)42-33-21-16-18-25-41-33/h22-23,27-31,33,38H,7-21,24-26H2,1-6H3,(H,39,40)/b23-22+/t27-,28-,29+,30-,31?,33?/m1/s1.
What are the key properties of 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid?
9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid has a molecular weight of 646.97 g/mol, XLogP of 9.65, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoic acid is sourced from PubChem (CID 59910701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).