[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C33H39N3O9SSi — CID 21099591

IUPAC[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O9SSi/c1-23-17-19-26(20-18-23)46(39,40)41-21-33(30(35-36-34)29(43-24(2)37)31(45-33)44-25(3)38)22-42-47(32(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,29-31H,21-22H2,1-6H3/t29-,30+,31?,33-/m1/s1
InChIKeyUSBBBRWXSLGINW-BNKKYZKKSA-N
MW681.84 g/mol
LogP4.55
Rot. Bonds12

About [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 21099591) has the molecular formula C33H39N3O9SSi and a molecular weight of 681.84 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID21099591
Molecular FormulaC33H39N3O9SSi
Molecular Weight681.84 g/mol
Exact Mass681.22
IUPAC Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O9SSi/c1-23-17-19-26(20-18-23)46(39,40)41-21-33(30(35-36-34)29(43-24(2)37)31(45-33)44-25(3)38)22-42-47(32(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,29-31H,21-22H2,1-6H3/t29-,30+,31?,33-/m1/s1
InChIKeyUSBBBRWXSLGINW-BNKKYZKKSA-N
XLogP4.55
TPSA163.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 21099591) is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is CC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is USBBBRWXSLGINW-BNKKYZKKSA-N. The full InChI is InChI=1S/C33H39N3O9SSi/c1-23-17-19-26(20-18-23)46(39,40)41-21-33(30(35-36-34)29(43-24(2)37)31(45-33)44-25(3)38)22-42-47(32(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,29-31H,21-22H2,1-6H3/t29-,30+,31?,33-/m1/s1.
What are the key properties of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 681.84 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 21099591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).