trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

C20H32O4SSi — CID 11395377

IUPACtrans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC(=O)C[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-12-18(21)13-17(16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17-/m0/s1
InChIKeyRFWAXVIXFSTFSK-IRXDYDNUSA-N
MW396.63 g/mol
LogP4.47
Rot. Bonds6

About trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (PubChem CID 11395377) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
PubChem CID11395377
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Nametrans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC(=O)C[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-12-18(21)13-17(16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17-/m0/s1
InChIKeyRFWAXVIXFSTFSK-IRXDYDNUSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylcyclopentan-1-one
CID 100950606
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 134864914
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one
CID 11098555
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (CID 11395377) is trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC[C@@H]1CCC(=O)C[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The InChIKey is RFWAXVIXFSTFSK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-12-18(21)13-17(16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one has a molecular weight of 396.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is sourced from PubChem (CID 11395377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).