2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid

C14H26O4Si — CID 21334999

IUPAC2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](CC(=O)O)C1
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-10(8-13(16)17)6-11(15)9-12/h10,12H,6-9H2,1-5H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyOKGOHCFWDQAJJH-PWSUYJOCSA-N
MW286.44 g/mol
LogP3.22
Rot. Bonds4

About 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid

2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid (PubChem CID 21334999) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid
PubChem CID21334999
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](CC(=O)O)C1
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-10(8-13(16)17)6-11(15)9-12/h10,12H,6-9H2,1-5H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyOKGOHCFWDQAJJH-PWSUYJOCSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid (CID 21334999) is 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid?
The InChIKey is OKGOHCFWDQAJJH-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-10(8-13(16)17)6-11(15)9-12/h10,12H,6-9H2,1-5H3,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid?
2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid has a molecular weight of 286.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]acetic acid is sourced from PubChem (CID 21334999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).