(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one

C28H39NO4SSi — CID 135066684

IUPAC(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1
InChIInChI=1S/C28H39NO4SSi/c1-21-14-16-23(17-15-21)34(31,32)29-20-25(33-35(5,6)27(2,3)4)24(22-11-8-7-9-12-22)19-28(29)18-10-13-26(28)30/h7-9,11-12,14-17,24-25H,10,13,18-20H2,1-6H3/t24-,25+,28-/m0/s1
InChIKeyOTUXTUPDOGOJOV-OARDWFSCSA-N
MW513.78 g/mol
LogP6.06
Rot. Bonds5

About (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one

(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one (PubChem CID 135066684) has the molecular formula C28H39NO4SSi and a molecular weight of 513.78 g/mol. Its IUPAC name is (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
PubChem CID135066684
Molecular FormulaC28H39NO4SSi
Molecular Weight513.78 g/mol
Exact Mass513.24
IUPAC Name(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1
InChIInChI=1S/C28H39NO4SSi/c1-21-14-16-23(17-15-21)34(31,32)29-20-25(33-35(5,6)27(2,3)4)24(22-11-8-7-9-12-22)19-28(29)18-10-13-26(28)30/h7-9,11-12,14-17,24-25H,10,13,18-20H2,1-6H3/t24-,25+,28-/m0/s1
InChIKeyOTUXTUPDOGOJOV-OARDWFSCSA-N
XLogP6.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The IUPAC name of (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one (CID 135066684) is (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one.
What is the SMILES notation for (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The canonical SMILES for (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one is Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1.
What is the InChIKey of (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The InChIKey is OTUXTUPDOGOJOV-OARDWFSCSA-N. The full InChI is InChI=1S/C28H39NO4SSi/c1-21-14-16-23(17-15-21)34(31,32)29-20-25(33-35(5,6)27(2,3)4)24(22-11-8-7-9-12-22)19-28(29)18-10-13-26(28)30/h7-9,11-12,14-17,24-25H,10,13,18-20H2,1-6H3/t24-,25+,28-/m0/s1.
What are the key properties of (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one has a molecular weight of 513.78 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 135066684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).