2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid

C13H26O5Si — CID 67618727

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(O)CCC1(O)C(=O)O
InChIInChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-8-9(14)6-7-13(10,17)11(15)16/h9-10,14,17H,6-8H2,1-5H3,(H,15,16)
InChIKeyDRKLXUVSMDTJFO-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.74
Rot. Bonds3

About 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid

2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 67618727) has the molecular formula C13H26O5Si and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID67618727
Molecular FormulaC13H26O5Si
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(O)CCC1(O)C(=O)O
InChIInChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-8-9(14)6-7-13(10,17)11(15)16/h9-10,14,17H,6-8H2,1-5H3,(H,15,16)
InChIKeyDRKLXUVSMDTJFO-UHFFFAOYSA-N
XLogP1.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one
CID 23629596
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
(1a,3R,4a,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic Acid Methyl Ester
CID 11797118
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 15344854
Methyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 53751609
methyl (1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 57599569
4-(tert-Butyl-dimethyl-silanyloxy)-1-hydroxy-cyclohexanecarboxylic acid ethyl ester
CID 58291838
4-(tert-Butyl-dimethyl-silanyloxy)-1-hydroxy-cyclohexanecarboxylic acid
CID 58291968
trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid
CID 58593364
trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CID 58593367
methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 59994405

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid (CID 67618727) is 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC1CC(O)CCC1(O)C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is DRKLXUVSMDTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-8-9(14)6-7-13(10,17)11(15)16/h9-10,14,17H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid?
2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 290.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67618727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).