(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid

C13H26O4Si — CID 20640079

IUPAC(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C13H26O4Si/c1-13(2,3)18(4,5)17-11-7-9(12(15)16)6-10(14)8-11/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t9-,10+,11-/m1/s1
InChIKeyYAEZIJGWRAKTNC-OUAUKWLOSA-N
MW274.43 g/mol
LogP2.62
Rot. Bonds3

About (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid

(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid (PubChem CID 20640079) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid
PubChem CID20640079
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C13H26O4Si/c1-13(2,3)18(4,5)17-11-7-9(12(15)16)6-10(14)8-11/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t9-,10+,11-/m1/s1
InChIKeyYAEZIJGWRAKTNC-OUAUKWLOSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid (CID 20640079) is (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)C1.
What is the InChIKey of (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YAEZIJGWRAKTNC-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-13(2,3)18(4,5)17-11-7-9(12(15)16)6-10(14)8-11/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t9-,10+,11-/m1/s1.
What are the key properties of (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid?
(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 274.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 20640079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).