trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid

C15H30O4Si — CID 58593364

IUPACtrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(O)(C(=O)O)C[C@@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-10-8-15(18,13(16)17)9-11(2)12(10)19-20(6,7)14(3,4)5/h10-12,18H,8-9H2,1-7H3,(H,16,17)/t10-,11-,12?,15?/m1/s1
InChIKeyQDEGSPUSWAPOBF-GNSQRIDDSA-N
MW302.49 g/mol
LogP3.26
Rot. Bonds3

About trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid

trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid (PubChem CID 58593364) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid
PubChem CID58593364
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Nametrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(O)(C(=O)O)C[C@@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-10-8-15(18,13(16)17)9-11(2)12(10)19-20(6,7)14(3,4)5/h10-12,18H,8-9H2,1-7H3,(H,16,17)/t10-,11-,12?,15?/m1/s1
InChIKeyQDEGSPUSWAPOBF-GNSQRIDDSA-N
XLogP3.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.26
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 trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid (CID 58593364) is trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid is C[C@@H]1CC(O)(C(=O)O)C[C@@H](C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is QDEGSPUSWAPOBF-GNSQRIDDSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-10-8-15(18,13(16)17)9-11(2)12(10)19-20(6,7)14(3,4)5/h10-12,18H,8-9H2,1-7H3,(H,16,17)/t10-,11-,12?,15?/m1/s1.
What are the key properties of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid?
trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 302.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,5-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 58593364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).