[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate

C30H35N3O5SSi — CID 53344376

IUPAC[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)29(39-22-14-8-5-9-15-22)38-25(27(28)35)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyXVFMNCLZNBDOHM-JPHCZMGXSA-N
MW577.78 g/mol
LogP5.05
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate

[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (PubChem CID 53344376) has the molecular formula C30H35N3O5SSi and a molecular weight of 577.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
PubChem CID53344376
Molecular FormulaC30H35N3O5SSi
Molecular Weight577.78 g/mol
Exact Mass577.21
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)29(39-22-14-8-5-9-15-22)38-25(27(28)35)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyXVFMNCLZNBDOHM-JPHCZMGXSA-N
XLogP5.05
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (CID 53344376) is [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The InChIKey is XVFMNCLZNBDOHM-JPHCZMGXSA-N. The full InChI is InChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)29(39-22-14-8-5-9-15-22)38-25(27(28)35)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate has a molecular weight of 577.78 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 53344376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).