methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate

C26H42O4Si — CID 57211721

IUPACmethyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
SMILESCCCCC[C@](O)(C#C[Si](C)(C)C)C=CCC=CCC[C@H](C(=O)OC)[C@H]1CCCC1=O
InChIInChI=1S/C26H42O4Si/c1-6-7-12-18-26(29,20-21-31(3,4)5)19-13-10-8-9-11-15-23(25(28)30-2)22-16-14-17-24(22)27/h8-9,13,19,22-23,29H,6-7,10-12,14-18H2,1-5H3/t22-,23+,26-/m1/s1
InChIKeySKTAEIMXPIKQNU-MVERNJQCSA-N
MW446.70 g/mol
LogP5.62
Rot. Bonds12

About methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate

methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate (PubChem CID 57211721) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
PubChem CID57211721
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Namemethyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
SMILESCCCCC[C@](O)(C#C[Si](C)(C)C)C=CCC=CCC[C@H](C(=O)OC)[C@H]1CCCC1=O
InChIInChI=1S/C26H42O4Si/c1-6-7-12-18-26(29,20-21-31(3,4)5)19-13-10-8-9-11-15-23(25(28)30-2)22-16-14-17-24(22)27/h8-9,13,19,22-23,29H,6-7,10-12,14-18H2,1-5H3/t22-,23+,26-/m1/s1
InChIKeySKTAEIMXPIKQNU-MVERNJQCSA-N
XLogP5.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88827174
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
CID 57141080
(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
(2R,5E,8Z,10S)-10-ethynyl-2,10-dihydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88816820
(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
CID 57083242
methyl 2-cyclopropylicosa-5,9,14-trienoate
CID 154175601
7-[(1R,2S)-2-[4-hydroxy-4-(2-trimethylsilylethynyl)decyl]-5-oxocyclopentyl]-6-methylhept-2-enoic acid
CID 57037061
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
CID 141433341

Frequently Asked Questions

What is the IUPAC name of methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate?
The IUPAC name of methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate (CID 57211721) is methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate.
What is the SMILES notation for methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate?
The canonical SMILES for methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate is CCCCC[C@](O)(C#C[Si](C)(C)C)C=CCC=CCC[C@H](C(=O)OC)[C@H]1CCCC1=O.
What is the InChIKey of methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate?
The InChIKey is SKTAEIMXPIKQNU-MVERNJQCSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-6-7-12-18-26(29,20-21-31(3,4)5)19-13-10-8-9-11-15-23(25(28)30-2)22-16-14-17-24(22)27/h8-9,13,19,22-23,29H,6-7,10-12,14-18H2,1-5H3/t22-,23+,26-/m1/s1.
What are the key properties of methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate?
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate has a molecular weight of 446.70 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate is sourced from PubChem (CID 57211721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).