trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

C26H36O6S2Si — CID 11421311

IUPACtrans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(=O)C(S(=O)(=O)c2ccccc2)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36O6S2Si/c1-26(2,3)35(4,5)32-18-20-16-17-24(27)25(34(30,31)22-14-10-7-11-15-22)23(20)19-33(28,29)21-12-8-6-9-13-21/h6-15,20,23,25H,16-19H2,1-5H3/t20?,23-,25?/m0/s1
InChIKeyPCMVUPZTJWHTJJ-KOXWRSSLSA-N
MW536.79 g/mol
LogP4.92
Rot. Bonds8

About trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (PubChem CID 11421311) has the molecular formula C26H36O6S2Si and a molecular weight of 536.79 g/mol. Its IUPAC name is trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
PubChem CID11421311
Molecular FormulaC26H36O6S2Si
Molecular Weight536.79 g/mol
Exact Mass536.17
IUPAC Nametrans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(=O)C(S(=O)(=O)c2ccccc2)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36O6S2Si/c1-26(2,3)35(4,5)32-18-20-16-17-24(27)25(34(30,31)22-14-10-7-11-15-22)23(20)19-33(28,29)21-12-8-6-9-13-21/h6-15,20,23,25H,16-19H2,1-5H3/t20?,23-,25?/m0/s1
InChIKeyPCMVUPZTJWHTJJ-KOXWRSSLSA-N
XLogP4.92
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.79
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
CID 134837526
(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
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
CID 46894315
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
6-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
CID 10254334
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10413883
Methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate
CID 11250022
trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11395377
(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal
CID 11467175

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (CID 11421311) is trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OCC1CCC(=O)C(S(=O)(=O)c2ccccc2)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The InChIKey is PCMVUPZTJWHTJJ-KOXWRSSLSA-N. The full InChI is InChI=1S/C26H36O6S2Si/c1-26(2,3)35(4,5)32-18-20-16-17-24(27)25(34(30,31)22-14-10-7-11-15-22)23(20)19-33(28,29)21-12-8-6-9-13-21/h6-15,20,23,25H,16-19H2,1-5H3/t20?,23-,25?/m0/s1.
What are the key properties of trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one has a molecular weight of 536.79 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is sourced from PubChem (CID 11421311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).