(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid

C25H38O4Si — CID 57141080

IUPAC(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
SMILESCCCCC[C@@](O)(C#C[Si](C)(C)C)C=CCC#CCC[C@H](C(=O)O)[C@H]1CCCC1=O
InChIInChI=1S/C25H38O4Si/c1-5-6-11-17-25(29,19-20-30(2,3)4)18-12-9-7-8-10-14-22(24(27)28)21-15-13-16-23(21)26/h12,18,21-22,29H,5-6,9-11,13-17H2,1-4H3,(H,27,28)/t21-,22+,25+/m1/s1
InChIKeyXGARSZZATOUUKI-SLSDLSHTSA-N
MW430.66 g/mol
LogP4.98
Rot. Bonds10

About (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid

(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid (PubChem CID 57141080) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid.

Molecular Properties

Compound Name(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
PubChem CID57141080
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Name(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
SMILESCCCCC[C@@](O)(C#C[Si](C)(C)C)C=CCC#CCC[C@H](C(=O)O)[C@H]1CCCC1=O
InChIInChI=1S/C25H38O4Si/c1-5-6-11-17-25(29,19-20-30(2,3)4)18-12-9-7-8-10-14-22(24(27)28)21-15-13-16-23(21)26/h12,18,21-22,29H,5-6,9-11,13-17H2,1-4H3,(H,27,28)/t21-,22+,25+/m1/s1
InChIKeyXGARSZZATOUUKI-SLSDLSHTSA-N
XLogP4.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.98
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
CID 70626998
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
CID 57211721
(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88827174
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(2S)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57214786
(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 70626752
(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
CID 57083242
(2R,5E,8Z,10S)-10-ethynyl-2,10-dihydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88816820
7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid
CID 57037061
3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal
CID 11731684
(2S)-2-cyclobutylheptanoic acid
CID 99988049
(2R)-2-[(2R)-heptan-2-yl]cyclohexan-1-one
CID 134922520

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid?
The IUPAC name of (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid (CID 57141080) is (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid.
What is the SMILES notation for (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid?
The canonical SMILES for (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid is CCCCC[C@@](O)(C#C[Si](C)(C)C)C=CCC#CCC[C@H](C(=O)O)[C@H]1CCCC1=O.
What is the InChIKey of (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid?
The InChIKey is XGARSZZATOUUKI-SLSDLSHTSA-N. The full InChI is InChI=1S/C25H38O4Si/c1-5-6-11-17-25(29,19-20-30(2,3)4)18-12-9-7-8-10-14-22(24(27)28)21-15-13-16-23(21)26/h12,18,21-22,29H,5-6,9-11,13-17H2,1-4H3,(H,27,28)/t21-,22+,25+/m1/s1.
What are the key properties of (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid?
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid has a molecular weight of 430.66 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid is sourced from PubChem (CID 57141080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).