[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate

C25H36O4SSi — CID 10504185

IUPAC[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
SMILESC#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H36O4SSi/c1-8-23(26)29-21-14-16-25(5,19-28-31(6,7)24(2,3)4)20(18-21)15-17-30(27)22-12-10-9-11-13-22/h1,9-13,18,21H,14-17,19H2,2-7H3/t21-,25+,30?/m1/s1
InChIKeyXNOBVXHLCKFCOQ-YQNOXLKYSA-N
MW460.71 g/mol
LogP5.48
Rot. Bonds8

About [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate (PubChem CID 10504185) has the molecular formula C25H36O4SSi and a molecular weight of 460.71 g/mol. Its IUPAC name is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate.

Molecular Properties

Compound Name[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
PubChem CID10504185
Molecular FormulaC25H36O4SSi
Molecular Weight460.71 g/mol
Exact Mass460.21
IUPAC Name[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
SMILESC#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H36O4SSi/c1-8-23(26)29-21-14-16-25(5,19-28-31(6,7)24(2,3)4)20(18-21)15-17-30(27)22-12-10-9-11-13-22/h1,9-13,18,21H,14-17,19H2,2-7H3/t21-,25+,30?/m1/s1
InChIKeyXNOBVXHLCKFCOQ-YQNOXLKYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 16723992
[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate
CID 134918837
[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
CID 10863878
[(Z,4R,5S,6R,9R)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 10908886
[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 10974744
[(Z,4S,5R,6S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
CID 11125603
[2-(benzenesulfonyl)-2-[(1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-1-(cyclohexen-1-yl)ethyl] acetate
CID 12076777
[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate
CID 101383103

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate?
The IUPAC name of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate (CID 10504185) is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate.
What is the SMILES notation for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate?
The canonical SMILES for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate is C#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate?
The InChIKey is XNOBVXHLCKFCOQ-YQNOXLKYSA-N. The full InChI is InChI=1S/C25H36O4SSi/c1-8-23(26)29-21-14-16-25(5,19-28-31(6,7)24(2,3)4)20(18-21)15-17-30(27)22-12-10-9-11-13-22/h1,9-13,18,21H,14-17,19H2,2-7H3/t21-,25+,30?/m1/s1.
What are the key properties of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate?
[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate has a molecular weight of 460.71 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate is sourced from PubChem (CID 10504185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).