methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate

C21H32O5SSi — CID 11069919

IUPACmethyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C(C1C=C(O[Si](C)(C)C(C)(C)C)CCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O5SSi/c1-21(2,3)28(5,6)26-17-12-10-11-16(15-17)19(20(22)25-4)27(23,24)18-13-8-7-9-14-18/h7-9,13-16,19H,10-12H2,1-6H3
InChIKeyRYPZAYGTHZKJFY-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.71
Rot. Bonds6

About methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate

methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate (PubChem CID 11069919) has the molecular formula C21H32O5SSi and a molecular weight of 424.64 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate
PubChem CID11069919
Molecular FormulaC21H32O5SSi
Molecular Weight424.64 g/mol
Exact Mass424.17
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C(C1C=C(O[Si](C)(C)C(C)(C)C)CCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O5SSi/c1-21(2,3)28(5,6)26-17-12-10-11-16(15-17)19(20(22)25-4)27(23,24)18-13-8-7-9-14-18/h7-9,13-16,19H,10-12H2,1-6H3
InChIKeyRYPZAYGTHZKJFY-UHFFFAOYSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate with MolForge

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Related Compounds

13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(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
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
CID 102238796
methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
CID 102238797
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798
Methyl 12-tosyl-cis-9-octadecenoate
CID 129726416
methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134832451
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
CID 134877812
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate (CID 11069919) is methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate is COC(=O)C(C1C=C(O[Si](C)(C)C(C)(C)C)CCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate?
The InChIKey is RYPZAYGTHZKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5SSi/c1-21(2,3)28(5,6)26-17-12-10-11-16(15-17)19(20(22)25-4)27(23,24)18-13-8-7-9-14-18/h7-9,13-16,19H,10-12H2,1-6H3.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate has a molecular weight of 424.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 11069919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).