methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C26H35N3O6Si — CID 10697128

IUPACmethyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N=[N+]=[N-]
InChIInChI=1S/C26H35N3O6Si/c1-25(2,3)36(18-13-9-7-10-14-18,19-15-11-8-12-16-19)35-21(20(17-30)28-29-27)22-23(24(31)32-6)34-26(4,5)33-22/h7-16,20-23,30H,17H2,1-6H3/t20-,21+,22+,23+/m1/s1
InChIKeyGMRHEXJCXJPQSI-LDVJMBRRSA-N
MW513.67 g/mol
LogP3.30
Rot. Bonds9

About methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10697128) has the molecular formula C26H35N3O6Si and a molecular weight of 513.67 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10697128
Molecular FormulaC26H35N3O6Si
Molecular Weight513.67 g/mol
Exact Mass513.23
IUPAC Namemethyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N=[N+]=[N-]
InChIInChI=1S/C26H35N3O6Si/c1-25(2,3)36(18-13-9-7-10-14-18,19-15-11-8-12-16-19)35-21(20(17-30)28-29-27)22-23(24(31)32-6)34-26(4,5)33-22/h7-16,20-23,30H,17H2,1-6H3/t20-,21+,22+,23+/m1/s1
InChIKeyGMRHEXJCXJPQSI-LDVJMBRRSA-N
XLogP3.30
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 53.30
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'}

Analyze methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10697128) is methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N=[N+]=[N-].
What is the InChIKey of methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is GMRHEXJCXJPQSI-LDVJMBRRSA-N. The full InChI is InChI=1S/C26H35N3O6Si/c1-25(2,3)36(18-13-9-7-10-14-18,19-15-11-8-12-16-19)35-21(20(17-30)28-29-27)22-23(24(31)32-6)34-26(4,5)33-22/h7-16,20-23,30H,17H2,1-6H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 513.67 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10697128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).