(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol

C30H37NO4SSi — CID 11006007

IUPAC(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/CO)C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H37NO4SSi/c1-24-15-17-27(18-16-24)36(33,34)31-22-25(19-20-32)21-26(31)23-35-37(30(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-19,26,32H,20-23H2,1-4H3/b25-19+/t26-/m0/s1
InChIKeyMAZUCWKYHTWOOQ-HZBNVGEHSA-N
MW535.78 g/mol
LogP4.25
Rot. Bonds8

About (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol

(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol (PubChem CID 11006007) has the molecular formula C30H37NO4SSi and a molecular weight of 535.78 g/mol. Its IUPAC name is (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
PubChem CID11006007
Molecular FormulaC30H37NO4SSi
Molecular Weight535.78 g/mol
Exact Mass535.22
IUPAC Name(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/CO)C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H37NO4SSi/c1-24-15-17-27(18-16-24)36(33,34)31-22-25(19-20-32)21-26(31)23-35-37(30(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-19,26,32H,20-23H2,1-4H3/b25-19+/t26-/m0/s1
InChIKeyMAZUCWKYHTWOOQ-HZBNVGEHSA-N
XLogP4.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
CID 10651650
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
CID 91124719
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
CID 54762861
(2S,5S,6R)-5-(4-aminophenyl)sulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 11204651
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol?
The IUPAC name of (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol (CID 11006007) is (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol is Cc1ccc(S(=O)(=O)N2C/C(=C/CO)C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol?
The InChIKey is MAZUCWKYHTWOOQ-HZBNVGEHSA-N. The full InChI is InChI=1S/C30H37NO4SSi/c1-24-15-17-27(18-16-24)36(33,34)31-22-25(19-20-32)21-26(31)23-35-37(30(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-19,26,32H,20-23H2,1-4H3/b25-19+/t26-/m0/s1.
What are the key properties of (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol?
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol has a molecular weight of 535.78 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol is sourced from PubChem (CID 11006007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).