ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate

C24H38O6SSi — CID 11317667

IUPACethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate
SMILESC=C[C@](C)(CO[Si](C)(C)C(C)(C)C)C(C(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H38O6SSi/c1-9-24(6,18-30-32(7,8)23(3,4)5)21(22(26)29-10-2)20(25)16-17-31(27,28)19-14-12-11-13-15-19/h9,11-15,21H,1,10,16-18H2,2-8H3/t21?,24-/m1/s1
InChIKeyYZTSBJBCMIBOCF-MQNHUJCZSA-N
MW482.72 g/mol
LogP4.81
Rot. Bonds12

About ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate

ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate (PubChem CID 11317667) has the molecular formula C24H38O6SSi and a molecular weight of 482.72 g/mol. Its IUPAC name is ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate
PubChem CID11317667
Molecular FormulaC24H38O6SSi
Molecular Weight482.72 g/mol
Exact Mass482.22
IUPAC Nameethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate
SMILESC=C[C@](C)(CO[Si](C)(C)C(C)(C)C)C(C(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H38O6SSi/c1-9-24(6,18-30-32(7,8)23(3,4)5)21(22(26)29-10-2)20(25)16-17-31(27,28)19-14-12-11-13-15-19/h9,11-15,21H,1,10,16-18H2,2-8H3/t21?,24-/m1/s1
InChIKeyYZTSBJBCMIBOCF-MQNHUJCZSA-N
XLogP4.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
CID 11114700
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
CID 138971432
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
CID 164673227
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 140749960
Ethyl 2-(benzenesulfonyl)-4,4-dimethyl-3-oxopentanoate
CID 141375235
Ethyl 2-(benzenesulfonyl)-4-methyl-3-oxopentanoate
CID 141375239
ethyl 1-[2-(benzenesulfonyl)(113C)ethyl]-2-oxocyclopentane-1-carboxylate
CID 10336438
ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate
CID 10358960
methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate
CID 10431848

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate?
The IUPAC name of ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate (CID 11317667) is ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate.
What is the SMILES notation for ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate?
The canonical SMILES for ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate is C=C[C@](C)(CO[Si](C)(C)C(C)(C)C)C(C(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate?
The InChIKey is YZTSBJBCMIBOCF-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H38O6SSi/c1-9-24(6,18-30-32(7,8)23(3,4)5)21(22(26)29-10-2)20(25)16-17-31(27,28)19-14-12-11-13-15-19/h9,11-15,21H,1,10,16-18H2,2-8H3/t21?,24-/m1/s1.
What are the key properties of ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate?
ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate has a molecular weight of 482.72 g/mol, XLogP of 4.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate is sourced from PubChem (CID 11317667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).