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

C34H41N3O9SSi — CID 154621002

IUPAC[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C34H41N3O9SSi/c1-24-17-19-27(20-18-24)47(40,41)42-22-21-34(31(36-37-35)30(44-25(2)38)32(46-34)45-26(3)39)23-43-48(33(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,30-32H,21-23H2,1-6H3/t30-,31+,32?,34-/m1/s1
InChIKeyVHDVGUVHYGTAKV-HHPZPXBESA-N
MW695.87 g/mol
LogP4.94
Rot. Bonds13

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

[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate (PubChem CID 154621002) has the molecular formula C34H41N3O9SSi and a molecular weight of 695.87 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate
PubChem CID154621002
Molecular FormulaC34H41N3O9SSi
Molecular Weight695.87 g/mol
Exact Mass695.23
IUPAC Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C34H41N3O9SSi/c1-24-17-19-27(20-18-24)47(40,41)42-22-21-34(31(36-37-35)30(44-25(2)38)32(46-34)45-26(3)39)23-43-48(33(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,30-32H,21-23H2,1-6H3/t30-,31+,32?,34-/m1/s1
InChIKeyVHDVGUVHYGTAKV-HHPZPXBESA-N
XLogP4.94
TPSA163.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.87
LogP ≤ 54.94
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-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate (CID 154621002) is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate is CC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[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-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate?
The InChIKey is VHDVGUVHYGTAKV-HHPZPXBESA-N. The full InChI is InChI=1S/C34H41N3O9SSi/c1-24-17-19-27(20-18-24)47(40,41)42-22-21-34(31(36-37-35)30(44-25(2)38)32(46-34)45-26(3)39)23-43-48(33(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,30-32H,21-23H2,1-6H3/t30-,31+,32?,34-/m1/s1.
What are the key properties of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate?
[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate has a molecular weight of 695.87 g/mol, XLogP of 4.94, 13 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-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 154621002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).