7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid

C28H48O4Si — CID 57037061

IUPAC7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid
SMILESCCCCCCC(O)(C#C[Si](C)(C)C)CCC[C@H]1CCC(=O)[C@@H]1CC(C)CCC=CC(=O)O
InChIInChI=1S/C28H48O4Si/c1-6-7-8-11-18-28(32,20-21-33(3,4)5)19-12-14-24-16-17-26(29)25(24)22-23(2)13-9-10-15-27(30)31/h10,15,23-25,32H,6-9,11-14,16-19,22H2,1-5H3,(H,30,31)/t23?,24-,25+,28?/m0/s1
InChIKeyGLHADQAKKODRJD-QDBPJBAASA-N
MW476.77 g/mol
LogP6.78
Rot. Bonds15

About 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid

7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid (PubChem CID 57037061) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid
PubChem CID57037061
Molecular FormulaC28H48O4Si
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Name7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid
SMILESCCCCCCC(O)(C#C[Si](C)(C)C)CCC[C@H]1CCC(=O)[C@@H]1CC(C)CCC=CC(=O)O
InChIInChI=1S/C28H48O4Si/c1-6-7-8-11-18-28(32,20-21-33(3,4)5)19-12-14-24-16-17-26(29)25(24)22-23(2)13-9-10-15-27(30)31/h10,15,23-25,32H,6-9,11-14,16-19,22H2,1-5H3,(H,30,31)/t23?,24-,25+,28?/m0/s1
InChIKeyGLHADQAKKODRJD-QDBPJBAASA-N
XLogP6.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
CID 70626998
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
CID 57141080
10-methylheptadec-2-enoic acid
CID 176885853
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
CID 57211721
ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
CID 70637099
2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
CID 57242935
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
CID 54571925

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid (CID 57037061) is 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid is CCCCCCC(O)(C#C[Si](C)(C)C)CCC[C@H]1CCC(=O)[C@@H]1CC(C)CCC=CC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid?
The InChIKey is GLHADQAKKODRJD-QDBPJBAASA-N. The full InChI is InChI=1S/C28H48O4Si/c1-6-7-8-11-18-28(32,20-21-33(3,4)5)19-12-14-24-16-17-26(29)25(24)22-23(2)13-9-10-15-27(30)31/h10,15,23-25,32H,6-9,11-14,16-19,22H2,1-5H3,(H,30,31)/t23?,24-,25+,28?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid?
7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid has a molecular weight of 476.77 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid is sourced from PubChem (CID 57037061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).