(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one

C26H35NO5SSi — CID 11477589

IUPAC(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=C[C@H](OCc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H35NO5SSi/c1-20-12-14-22(15-13-20)33(29,30)27-23(19-32-34(5,6)26(2,3)4)24(16-17-25(27)28)31-18-21-10-8-7-9-11-21/h7-17,23-24H,18-19H2,1-6H3/t23-,24-/m0/s1
InChIKeyBFQFBPFWXRBVBV-ZEQRLZLVSA-N
MW501.72 g/mol
LogP5.06
Rot. Bonds8

About (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one

(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one (PubChem CID 11477589) has the molecular formula C26H35NO5SSi and a molecular weight of 501.72 g/mol. Its IUPAC name is (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one
PubChem CID11477589
Molecular FormulaC26H35NO5SSi
Molecular Weight501.72 g/mol
Exact Mass501.20
IUPAC Name(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=C[C@H](OCc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H35NO5SSi/c1-20-12-14-22(15-13-20)33(29,30)27-23(19-32-34(5,6)26(2,3)4)24(16-17-25(27)28)31-18-21-10-8-7-9-11-21/h7-17,23-24H,18-19H2,1-6H3/t23-,24-/m0/s1
InChIKeyBFQFBPFWXRBVBV-ZEQRLZLVSA-N
XLogP5.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one?
The IUPAC name of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one (CID 11477589) is (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one.
What is the SMILES notation for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one?
The canonical SMILES for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one is Cc1ccc(S(=O)(=O)N2C(=O)C=C[C@H](OCc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one?
The InChIKey is BFQFBPFWXRBVBV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H35NO5SSi/c1-20-12-14-22(15-13-20)33(29,30)27-23(19-32-34(5,6)26(2,3)4)24(16-17-25(27)28)31-18-21-10-8-7-9-11-21/h7-17,23-24H,18-19H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one?
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one has a molecular weight of 501.72 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one is sourced from PubChem (CID 11477589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).