methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate

C27H38O6SSi — CID 11642109

IUPACmethyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C27H38O6SSi/c1-7-23-24(32-34(6,29)30)18-20(26(28)31-5)19-25(23)33-35(27(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-25H,7,18-19H2,1-6H3/t20-,23+,24-,25-/m1/s1
InChIKeyCLBZGIBELCKMSP-HKTJVKLFSA-N
MW518.75 g/mol
LogP3.89
Rot. Bonds8

About methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate

methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate (PubChem CID 11642109) has the molecular formula C27H38O6SSi and a molecular weight of 518.75 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
PubChem CID11642109
Molecular FormulaC27H38O6SSi
Molecular Weight518.75 g/mol
Exact Mass518.22
IUPAC Namemethyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C27H38O6SSi/c1-7-23-24(32-34(6,29)30)18-20(26(28)31-5)19-25(23)33-35(27(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-25H,7,18-19H2,1-6H3/t20-,23+,24-,25-/m1/s1
InChIKeyCLBZGIBELCKMSP-HKTJVKLFSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate
CID 140824530
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603
dimethyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 24787516
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate
CID 11763044
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 175889399

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate (CID 11642109) is methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate is CC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC)C[C@H]1OS(C)(=O)=O.
What is the InChIKey of methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate?
The InChIKey is CLBZGIBELCKMSP-HKTJVKLFSA-N. The full InChI is InChI=1S/C27H38O6SSi/c1-7-23-24(32-34(6,29)30)18-20(26(28)31-5)19-25(23)33-35(27(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-25H,7,18-19H2,1-6H3/t20-,23+,24-,25-/m1/s1.
What are the key properties of methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate has a molecular weight of 518.75 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 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(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 11642109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).