[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane

C28H40O6SSi — CID 11642284

IUPAC[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane
SMILESC=C[C@@H]1[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H]([Si](C)(C)c2ccccc2)[C@H](COCOC)[C@H]1OCOC
InChIInChI=1S/C28H40O6SSi/c1-7-24-26(18-35(29,30)22-15-13-21(2)14-16-22)28(36(5,6)23-11-9-8-10-12-23)25(17-33-19-31-3)27(24)34-20-32-4/h7-16,24-28H,1,17-20H2,2-6H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyGBSCHWUJYMNYOE-MASCHLQQSA-N
MW532.78 g/mol
LogP4.41
Rot. Bonds13

About [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane

[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane (PubChem CID 11642284) has the molecular formula C28H40O6SSi and a molecular weight of 532.78 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane
PubChem CID11642284
Molecular FormulaC28H40O6SSi
Molecular Weight532.78 g/mol
Exact Mass532.23
IUPAC Name[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane
SMILESC=C[C@@H]1[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H]([Si](C)(C)c2ccccc2)[C@H](COCOC)[C@H]1OCOC
InChIInChI=1S/C28H40O6SSi/c1-7-24-26(18-35(29,30)22-15-13-21(2)14-16-22)28(36(5,6)23-11-9-8-10-12-23)25(17-33-19-31-3)27(24)34-20-32-4/h7-16,24-28H,1,17-20H2,2-6H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyGBSCHWUJYMNYOE-MASCHLQQSA-N
XLogP4.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.78
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,3R,4S)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate;methyl (1S,2S,3S,4R)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate
CID 139089494
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
CID 19936239
[(1R,2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxymethyl)cyclopropyl]methanol
CID 177392831
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
N-[1-[dimethyl(phenyl)silyl]-1-phenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 102294027
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 10817672
(4S)-4-[dimethyl(phenyl)silyl]-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 135063034
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane?
The IUPAC name of [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane (CID 11642284) is [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane.
What is the SMILES notation for [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane?
The canonical SMILES for [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane is C=C[C@@H]1[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H]([Si](C)(C)c2ccccc2)[C@H](COCOC)[C@H]1OCOC.
What is the InChIKey of [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane?
The InChIKey is GBSCHWUJYMNYOE-MASCHLQQSA-N. The full InChI is InChI=1S/C28H40O6SSi/c1-7-24-26(18-35(29,30)22-15-13-21(2)14-16-22)28(36(5,6)23-11-9-8-10-12-23)25(17-33-19-31-3)27(24)34-20-32-4/h7-16,24-28H,1,17-20H2,2-6H3/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane?
[(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane has a molecular weight of 532.78 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5S)-4-ethenyl-3-(methoxymethoxy)-2-(methoxymethoxymethyl)-5-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]-dimethyl-phenylsilane is sourced from PubChem (CID 11642284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).