cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

C20H32O4SSi — CID 101223021

IUPACcis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC(=O)C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-17(13-18(21)12-16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyIQCBASGZUDHCLB-SJORKVTESA-N
MW396.63 g/mol
LogP4.47
Rot. Bonds6

About cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (PubChem CID 101223021) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
PubChem CID101223021
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Namecis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC(=O)C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-17(13-18(21)12-16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyIQCBASGZUDHCLB-SJORKVTESA-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'}

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Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentan-1-one
CID 11068612
(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
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
(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

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (CID 101223021) is cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC[C@H]1CC(=O)C[C@@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The InChIKey is IQCBASGZUDHCLB-SJORKVTESA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-20(2,3)26(4,5)24-14-16-11-17(13-18(21)12-16)15-25(22,23)19-9-7-6-8-10-19/h6-10,16-17H,11-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[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 cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is sourced from PubChem (CID 101223021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).