methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate

C17H36O6Si3 — CID 15087860

IUPACmethyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)CC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C17H36O6Si3/c1-20-16(19)17(23-26(8,9)10)11-13(18)15(22-25(5,6)7)14(12-17)21-24(2,3)4/h14-15H,11-12H2,1-10H3/t14-,15-,17+/m1/s1
InChIKeyBVCDPDNAKKNGQV-INMHGKMJSA-N
MW420.73 g/mol
LogP3.55
Rot. Bonds7

About methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate

methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate (PubChem CID 15087860) has the molecular formula C17H36O6Si3 and a molecular weight of 420.73 g/mol. Its IUPAC name is methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate
PubChem CID15087860
Molecular FormulaC17H36O6Si3
Molecular Weight420.73 g/mol
Exact Mass420.18
IUPAC Namemethyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)CC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C17H36O6Si3/c1-20-16(19)17(23-26(8,9)10)11-13(18)15(22-25(5,6)7)14(12-17)21-24(2,3)4/h14-15H,11-12H2,1-10H3/t14-,15-,17+/m1/s1
InChIKeyBVCDPDNAKKNGQV-INMHGKMJSA-N
XLogP3.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate with MolForge

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Related Compounds

Quininic acid (5TMS)
CID 525046
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
Lclt517B
CID 139191839
Dimethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-(3-triethylsilyloxybutyl)butanedioate
CID 155931918
Quinic acid, TMS
CID 6427786
Galacturonic acid, TMS
CID 91753759
Methyl 1,3,4,5-tetrakis[(trimethylsilyl)oxy]cyclohexanecarboxylate
CID 631359
(1R,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 11165516
(1a,3R,4a,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic Acid Methyl Ester
CID 11797118
(1alpha,3R,4alpha,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic Acid Methyl Ester
CID 53751609
1,4-Di(tert-butyldimethylsilyloxy)cyclohexan-1,5-carbolactone
CID 86660516

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate (CID 15087860) is methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C)CC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1.
What is the InChIKey of methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate?
The InChIKey is BVCDPDNAKKNGQV-INMHGKMJSA-N. The full InChI is InChI=1S/C17H36O6Si3/c1-20-16(19)17(23-26(8,9)10)11-13(18)15(22-25(5,6)7)14(12-17)21-24(2,3)4/h14-15H,11-12H2,1-10H3/t14-,15-,17+/m1/s1.
What are the key properties of methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate?
methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate has a molecular weight of 420.73 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-3-oxo-1,4,5-tris(trimethylsilyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 15087860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).