(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one

C23H36N2O4SSi — CID 168967937

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
SMILESCC[C@H](C/N=N/CC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36N2O4SSi/c1-8-20(30(27,28)21-11-9-17(2)10-12-21)16-25-24-15-18-13-19(14-22(18)26)29-31(6,7)23(3,4)5/h9-13,19-20H,8,14-16H2,1-7H3/b25-24+/t19-,20+/m0/s1
InChIKeyCERYUVVMHHIPQT-QQIVJABXSA-N
MW464.70 g/mol
LogP5.29
Rot. Bonds9

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one (PubChem CID 168967937) has the molecular formula C23H36N2O4SSi and a molecular weight of 464.70 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
PubChem CID168967937
Molecular FormulaC23H36N2O4SSi
Molecular Weight464.70 g/mol
Exact Mass464.22
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
SMILESCC[C@H](C/N=N/CC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36N2O4SSi/c1-8-20(30(27,28)21-11-9-17(2)10-12-21)16-25-24-15-18-13-19(14-22(18)26)29-31(6,7)23(3,4)5/h9-13,19-20H,8,14-16H2,1-7H3/b25-24+/t19-,20+/m0/s1
InChIKeyCERYUVVMHHIPQT-QQIVJABXSA-N
XLogP5.29
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one (CID 168967937) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one is CC[C@H](C/N=N/CC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The InChIKey is CERYUVVMHHIPQT-QQIVJABXSA-N. The full InChI is InChI=1S/C23H36N2O4SSi/c1-8-20(30(27,28)21-11-9-17(2)10-12-21)16-25-24-15-18-13-19(14-22(18)26)29-31(6,7)23(3,4)5/h9-13,19-20H,8,14-16H2,1-7H3/b25-24+/t19-,20+/m0/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one has a molecular weight of 464.70 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 168967937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).