methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate

C22H34O6SSi — CID 53381246

IUPACmethyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O)C[C@@]1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6SSi/c1-16(15-28-30(6,7)21(2,3)4)19-13-17(23)14-22(19,20(24)27-5)29(25,26)18-11-9-8-10-12-18/h8-12,17,19,23H,1,13-15H2,2-7H3/t17-,19-,22+/m0/s1
InChIKeyZISZBKDTIOPGAY-LQBOVUBWSA-N
MW454.66 g/mol
LogP3.72
Rot. Bonds7

About methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate

methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 53381246) has the molecular formula C22H34O6SSi and a molecular weight of 454.66 g/mol. Its IUPAC name is methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID53381246
Molecular FormulaC22H34O6SSi
Molecular Weight454.66 g/mol
Exact Mass454.18
IUPAC Namemethyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O)C[C@@]1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6SSi/c1-16(15-28-30(6,7)21(2,3)4)19-13-17(23)14-22(19,20(24)27-5)29(25,26)18-11-9-8-10-12-18/h8-12,17,19,23H,1,13-15H2,2-7H3/t17-,19-,22+/m0/s1
InChIKeyZISZBKDTIOPGAY-LQBOVUBWSA-N
XLogP3.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
CID 100966899
methyl (1R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-diphenylcycloprop-2-ene-1-carboxylate
CID 102291630
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
(1R)-1-[(1R,2R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 102092728
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate
CID 10818184
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 11145843
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate (CID 53381246) is methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O)C[C@@]1(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is ZISZBKDTIOPGAY-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H34O6SSi/c1-16(15-28-30(6,7)21(2,3)4)19-13-17(23)14-22(19,20(24)27-5)29(25,26)18-11-9-8-10-12-18/h8-12,17,19,23H,1,13-15H2,2-7H3/t17-,19-,22+/m0/s1.
What are the key properties of methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate?
methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 454.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 53381246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).