propan-2-yl 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]nonanoate

C38H70F2O6Si — CID 59910698

IUPACpropan-2-yl 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]nonanoate
SMILESCCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H70F2O6Si/c1-9-10-11-19-26-38(39,40)34(46-47(7,8)37(4,5)6)25-24-31-30(32(41)28-33(31)45-36-23-18-20-27-43-36)21-16-14-12-13-15-17-22-35(42)44-29(2)3/h24-25,29-34,36,41H,9-23,26-28H2,1-8H3/b25-24+/t30-,31-,32+,33-,34?,36?/m1/s1
InChIKeyHXJGPHJOTQCMLS-OIQIUYRXSA-N
MW689.05 g/mol
LogP10.52
Rot. Bonds22

About propan-2-yl 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]nonanoate

propan-2-yl 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]nonanoate (PubChem CID 59910698) has the molecular formula C38H70F2O6Si and a molecular weight of 689.05 g/mol. Its IUPAC name is propan-2-yl 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]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 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]nonanoate
PubChem CID59910698
Molecular FormulaC38H70F2O6Si
Molecular Weight689.05 g/mol
Exact Mass688.49
IUPAC Namepropan-2-yl 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]nonanoate
SMILESCCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H70F2O6Si/c1-9-10-11-19-26-38(39,40)34(46-47(7,8)37(4,5)6)25-24-31-30(32(41)28-33(31)45-36-23-18-20-27-43-36)21-16-14-12-13-15-17-22-35(42)44-29(2)3/h24-25,29-34,36,41H,9-23,26-28H2,1-8H3/b25-24+/t30-,31-,32+,33-,34?,36?/m1/s1
InChIKeyHXJGPHJOTQCMLS-OIQIUYRXSA-N
XLogP10.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.05
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl 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]nonanoate 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 propan-2-yl 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]nonanoate?
The IUPAC name of propan-2-yl 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]nonanoate (CID 59910698) is propan-2-yl 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]nonanoate.
What is the SMILES notation for propan-2-yl 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]nonanoate?
The canonical SMILES for propan-2-yl 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]nonanoate is CCCCCCC(F)(F)C(/C=C/[C@@H]1[C@@H](CCCCCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of propan-2-yl 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]nonanoate?
The InChIKey is HXJGPHJOTQCMLS-OIQIUYRXSA-N. The full InChI is InChI=1S/C38H70F2O6Si/c1-9-10-11-19-26-38(39,40)34(46-47(7,8)37(4,5)6)25-24-31-30(32(41)28-33(31)45-36-23-18-20-27-43-36)21-16-14-12-13-15-17-22-35(42)44-29(2)3/h24-25,29-34,36,41H,9-23,26-28H2,1-8H3/b25-24+/t30-,31-,32+,33-,34?,36?/m1/s1.
What are the key properties of propan-2-yl 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]nonanoate?
propan-2-yl 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]nonanoate has a molecular weight of 689.05 g/mol, XLogP of 10.52, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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]nonanoate is sourced from PubChem (CID 59910698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).