methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate

C21H38N6O6Si — CID 174110451

IUPACmethyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](C)[C@H](C)C1N=[N+]=[N-]
InChIInChI=1S/C21H38N6O6Si/c1-12-13(2)17(24-26-22)21(25-27-23,18(28)29-8)32-15(12)16(14-11-30-20(6,7)31-14)33-34(9,10)19(3,4)5/h12-17H,11H2,1-10H3/t12-,13+,14-,15?,16-,17?,21+/m1/s1
InChIKeyZQDMAPIWDCJYGO-GRXSCGOXSA-N
MW498.66 g/mol
LogP5.06
Rot. Bonds7

About methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate

methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 174110451) has the molecular formula C21H38N6O6Si and a molecular weight of 498.66 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
PubChem CID174110451
Molecular FormulaC21H38N6O6Si
Molecular Weight498.66 g/mol
Exact Mass498.26
IUPAC Namemethyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](C)[C@H](C)C1N=[N+]=[N-]
InChIInChI=1S/C21H38N6O6Si/c1-12-13(2)17(24-26-22)21(25-27-23,18(28)29-8)32-15(12)16(14-11-30-20(6,7)31-14)33-34(9,10)19(3,4)5/h12-17H,11H2,1-10H3/t12-,13+,14-,15?,16-,17?,21+/m1/s1
InChIKeyZQDMAPIWDCJYGO-GRXSCGOXSA-N
XLogP5.06
TPSA160.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate (CID 174110451) is methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](C)[C@H](C)C1N=[N+]=[N-].
What is the InChIKey of methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is ZQDMAPIWDCJYGO-GRXSCGOXSA-N. The full InChI is InChI=1S/C21H38N6O6Si/c1-12-13(2)17(24-26-22)21(25-27-23,18(28)29-8)32-15(12)16(14-11-30-20(6,7)31-14)33-34(9,10)19(3,4)5/h12-17H,11H2,1-10H3/t12-,13+,14-,15?,16-,17?,21+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate?
methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 498.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 174110451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).