(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol

C23H31N3O3SSi — CID 71088237

IUPAC(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(O)C1N=[N+]=[N-]
InChIInChI=1S/C23H31N3O3SSi/c1-23(2,3)31(18-11-7-5-8-12-18,19-13-9-6-10-14-19)28-16-17-15-20(27)21(25-26-24)22(29-17)30-4/h5-14,17,20-22,27H,15-16H2,1-4H3/t17?,20?,21?,22-/m0/s1
InChIKeyODEDEONYIFXJSS-MUBNQFKJSA-N
MW457.67 g/mol
LogP4.08
Rot. Bonds7

About (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol

(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol (PubChem CID 71088237) has the molecular formula C23H31N3O3SSi and a molecular weight of 457.67 g/mol. Its IUPAC name is (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol.

Molecular Properties

Compound Name(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol
PubChem CID71088237
Molecular FormulaC23H31N3O3SSi
Molecular Weight457.67 g/mol
Exact Mass457.19
IUPAC Name(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(O)C1N=[N+]=[N-]
InChIInChI=1S/C23H31N3O3SSi/c1-23(2,3)31(18-11-7-5-8-12-18,19-13-9-6-10-14-19)28-16-17-15-20(27)21(25-26-24)22(29-17)30-4/h5-14,17,20-22,27H,15-16H2,1-4H3/t17?,20?,21?,22-/m0/s1
InChIKeyODEDEONYIFXJSS-MUBNQFKJSA-N
XLogP4.08
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol?
The IUPAC name of (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol (CID 71088237) is (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol.
What is the SMILES notation for (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol?
The canonical SMILES for (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(O)C1N=[N+]=[N-].
What is the InChIKey of (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol?
The InChIKey is ODEDEONYIFXJSS-MUBNQFKJSA-N. The full InChI is InChI=1S/C23H31N3O3SSi/c1-23(2,3)31(18-11-7-5-8-12-18,19-13-9-6-10-14-19)28-16-17-15-20(27)21(25-26-24)22(29-17)30-4/h5-14,17,20-22,27H,15-16H2,1-4H3/t17?,20?,21?,22-/m0/s1.
What are the key properties of (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol?
(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol has a molecular weight of 457.67 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol is sourced from PubChem (CID 71088237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).