2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid

C28H54O4Si — CID 57243364

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCC(C)CCCC1=CC[C@H](O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H54O4Si/c1-8-9-11-15-22(2)16-14-17-23-20-21-25(29)24(23)18-12-10-13-19-26(27(30)31)32-33(6,7)28(3,4)5/h20,22,24-26,29H,8-19,21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1
InChIKeyYTHVLQIXGGGSMW-YCDJKLRLSA-N
MW482.82 g/mol
LogP8.11
Rot. Bonds17

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57243364) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid
PubChem CID57243364
Molecular FormulaC28H54O4Si
Molecular Weight482.82 g/mol
Exact Mass482.38
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCC(C)CCCC1=CC[C@H](O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H54O4Si/c1-8-9-11-15-22(2)16-14-17-23-20-21-25(29)24(23)18-12-10-13-19-26(27(30)31)32-33(6,7)28(3,4)5/h20,22,24-26,29H,8-19,21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1
InChIKeyYTHVLQIXGGGSMW-YCDJKLRLSA-N
XLogP8.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 58.11
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'}

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Related Compounds

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637019
2-[2-[3-[Tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836107
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-triethylsilyloxy-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 54491613
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 57178592
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
CID 70389844
(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
Methyl 12-methoxy-13-trimethylsilyloxy-9-octadecenoic acid
CID 129647499
Methyl 13-methoxy-12-trimethylsilyloxy-9-octadecenoic acid
CID 129725861
Methyl 13-methoxy-12-trimethylsilyl-oxy-9-octadecenoic acid
CID 129725929
Tms-methyl ricinoleic acid
CID 134695181
(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
CID 11189522

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid (CID 57243364) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid is CCCCCC(C)CCCC1=CC[C@H](O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is YTHVLQIXGGGSMW-YCDJKLRLSA-N. The full InChI is InChI=1S/C28H54O4Si/c1-8-9-11-15-22(2)16-14-17-23-20-21-25(29)24(23)18-12-10-13-19-26(27(30)31)32-33(6,7)28(3,4)5/h20,22,24-26,29H,8-19,21H2,1-7H3,(H,30,31)/t22?,24-,25+,26?/m1/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 482.82 g/mol, XLogP of 8.11, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-2-(4-methylnonyl)cyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57243364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).