[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate

C23H31N3O5SSi — CID 101407937

IUPAC[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1CC(OS(C)(=O)=O)C(N=[N+]=[N-])CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31N3O5SSi/c1-23(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-16-18-15-22(31-32(4,27)28)21(17-29-18)25-26-24/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21?,22?/m0/s1
InChIKeyRPCHKAQOWQLNSP-XTWGIRIWSA-N
MW489.67 g/mol
LogP3.38
Rot. Bonds8

About [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate

[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate (PubChem CID 101407937) has the molecular formula C23H31N3O5SSi and a molecular weight of 489.67 g/mol. Its IUPAC name is [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate
PubChem CID101407937
Molecular FormulaC23H31N3O5SSi
Molecular Weight489.67 g/mol
Exact Mass489.18
IUPAC Name[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1CC(OS(C)(=O)=O)C(N=[N+]=[N-])CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31N3O5SSi/c1-23(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-16-18-15-22(31-32(4,27)28)21(17-29-18)25-26-24/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21?,22?/m0/s1
InChIKeyRPCHKAQOWQLNSP-XTWGIRIWSA-N
XLogP3.38
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate?
The IUPAC name of [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate (CID 101407937) is [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate is CC(C)(C)[Si](OC[C@@H]1CC(OS(C)(=O)=O)C(N=[N+]=[N-])CO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate?
The InChIKey is RPCHKAQOWQLNSP-XTWGIRIWSA-N. The full InChI is InChI=1S/C23H31N3O5SSi/c1-23(2,3)33(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-16-18-15-22(31-32(4,27)28)21(17-29-18)25-26-24/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21?,22?/m0/s1.
What are the key properties of [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate?
[(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate has a molecular weight of 489.67 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 101407937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).