(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide

C29H43NO4SSi — CID 46930857

IUPAC(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO4SSi/c1-10-24(30-35(31)27(2,3)4)26-25(33-29(8,9)34-26)21-32-36(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-26,30H,1,21H2,2-9H3/t24-,25-,26-,35-/m0/s1
InChIKeyXCXMDTWLRGYJPH-BNGFFDTHSA-N
MW529.82 g/mol
LogP4.69
Rot. Bonds9

About (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 46930857) has the molecular formula C29H43NO4SSi and a molecular weight of 529.82 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
PubChem CID46930857
Molecular FormulaC29H43NO4SSi
Molecular Weight529.82 g/mol
Exact Mass529.27
IUPAC Name(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO4SSi/c1-10-24(30-35(31)27(2,3)4)26-25(33-29(8,9)34-26)21-32-36(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-26,30H,1,21H2,2-9H3/t24-,25-,26-,35-/m0/s1
InChIKeyXCXMDTWLRGYJPH-BNGFFDTHSA-N
XLogP4.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (CID 46930857) is (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is C=C[C@H](N[S@@](=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XCXMDTWLRGYJPH-BNGFFDTHSA-N. The full InChI is InChI=1S/C29H43NO4SSi/c1-10-24(30-35(31)27(2,3)4)26-25(33-29(8,9)34-26)21-32-36(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-26,30H,1,21H2,2-9H3/t24-,25-,26-,35-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 529.82 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46930857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).