methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

C14H28O6Si — CID 15720341

IUPACmethyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H28O6Si/c1-13(2,3)21(5,6)20-10-8-14(18,12(17)19-4)7-9(15)11(10)16/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10-,11-,14+/m1/s1
InChIKeyKATMPLSMLJQFHM-BIAAXOCRSA-N
MW320.46 g/mol
LogP0.80
Rot. Bonds3

About methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 15720341) has the molecular formula C14H28O6Si and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID15720341
Molecular FormulaC14H28O6Si
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Namemethyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H28O6Si/c1-13(2,3)21(5,6)20-10-8-14(18,12(17)19-4)7-9(15)11(10)16/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10-,11-,14+/m1/s1
InChIKeyKATMPLSMLJQFHM-BIAAXOCRSA-N
XLogP0.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
Quinic acid tetraacetate
CID 11473864
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247
4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, tetraacetate, stereoisomer
CID 586779
Ypinfrcxovfbjm-shyzeuofsa-
CID 10702825
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
CID 10987836
cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 11229503
Butyl quinate
CID 102195025
Quinoylmethyl acetate
CID 129652875

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate (CID 15720341) is methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate is COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is KATMPLSMLJQFHM-BIAAXOCRSA-N. The full InChI is InChI=1S/C14H28O6Si/c1-13(2,3)21(5,6)20-10-8-14(18,12(17)19-4)7-9(15)11(10)16/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10-,11-,14+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 15720341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).