[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate

C25H40O5SSi — CID 101383103

IUPAC[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)O[C@H]2CCCC=C2CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H40O5SSi/c1-18(2)32(19(3)4,20(5)6)29-16-22-10-8-9-11-24(22)30-25(26)17-31(27,28)23-14-12-21(7)13-15-23/h10,12-15,18-20,24H,8-9,11,16-17H2,1-7H3/t24-/m0/s1
InChIKeyPMKRKJGNQQYEJW-DEOSSOPVSA-N
MW480.74 g/mol
LogP5.98
Rot. Bonds10

About [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate

[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate (PubChem CID 101383103) has the molecular formula C25H40O5SSi and a molecular weight of 480.74 g/mol. Its IUPAC name is [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Name[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate
PubChem CID101383103
Molecular FormulaC25H40O5SSi
Molecular Weight480.74 g/mol
Exact Mass480.24
IUPAC Name[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)O[C@H]2CCCC=C2CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H40O5SSi/c1-18(2)32(19(3)4,20(5)6)29-16-22-10-8-9-11-24(22)30-25(26)17-31(27,28)23-14-12-21(7)13-15-23/h10,12-15,18-20,24H,8-9,11,16-17H2,1-7H3/t24-/m0/s1
InChIKeyPMKRKJGNQQYEJW-DEOSSOPVSA-N
XLogP5.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68659226
Acetic acid 4-(tert-butyl-dimethyl-silanyloxy)-3-(3,4-difluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-but-2-enyl ester
CID 68659228
[5-[Dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate
CID 90873414
[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate
CID 143216788
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
ethyl (E)-6-[dimethyl(phenyl)silyl]-2-(4-methylphenyl)sulfonylhex-4-enoate
CID 13813438
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate
CID 16721323
[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
CID 53253877
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
CID 101051233
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate (CID 101383103) is [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate is Cc1ccc(S(=O)(=O)CC(=O)O[C@H]2CCCC=C2CO[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate?
The InChIKey is PMKRKJGNQQYEJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H40O5SSi/c1-18(2)32(19(3)4,20(5)6)29-16-22-10-8-9-11-24(22)30-25(26)17-31(27,28)23-14-12-21(7)13-15-23/h10,12-15,18-20,24H,8-9,11,16-17H2,1-7H3/t24-/m0/s1.
What are the key properties of [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate?
[(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate has a molecular weight of 480.74 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] 2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 101383103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).