4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid

C26H52O8Si2 — CID 160745300

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1.CC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1
InChIInChI=1S/2C13H26O4Si/c2*1-12(2,3)18(4,5)17-10-6-8-13(16,9-7-10)11(14)15/h2*10,16H,6-9H2,1-5H3,(H,14,15)
InChIKeyRWCUCPZYSHJNJF-UHFFFAOYSA-N
MW548.87 g/mol
LogP5.53
Rot. Bonds6

About 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid

4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid (PubChem CID 160745300) has the molecular formula C26H52O8Si2 and a molecular weight of 548.87 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
PubChem CID160745300
Molecular FormulaC26H52O8Si2
Molecular Weight548.87 g/mol
Exact Mass548.32
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1.CC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1
InChIInChI=1S/2C13H26O4Si/c2*1-12(2,3)18(4,5)17-10-6-8-13(16,9-7-10)11(14)15/h2*10,16H,6-9H2,1-5H3,(H,14,15)
InChIKeyRWCUCPZYSHJNJF-UHFFFAOYSA-N
XLogP5.53
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.87
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)cyclohexan-1-ol
CID 11097760
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
[4-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxypropyl)cyclohexyl]carbamic acid
CID 141208174
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylcyclodecan-1-ol
CID 22319875
6-[tert-butyl(dimethyl)silyl]oxycyclodecan-1-ol
CID 11778782
tert-butyl-(4-tert-butylcyclohexyl)oxy-dimethylsilane
CID 11021977
tert-butyl-cyclohept-4-en-1-yloxy-dimethylsilane
CID 11085508
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 102350607

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid (CID 160745300) is 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1.CC(C)(C)[Si](C)(C)OC1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is RWCUCPZYSHJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H26O4Si/c2*1-12(2,3)18(4,5)17-10-6-8-13(16,9-7-10)11(14)15/h2*10,16H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid?
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 548.87 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 160745300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).