methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C13H23N3O9 — CID 177044424

IUPACmethyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23N3O9/c1-21-12(20)11-9(18)8(17)10(19)13(25-11)24-7-6-23-5-4-22-3-2-15-16-14/h8-11,13,17-19H,2-7H2,1H3/t8-,9-,10+,11-,13?/m0/s1
InChIKeyRAGNITOTIIINCE-NJMOVEGISA-N
MW365.34 g/mol
LogP-1.67
Rot. Bonds11

About methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 177044424) has the molecular formula C13H23N3O9 and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID177044424
Molecular FormulaC13H23N3O9
Molecular Weight365.34 g/mol
Exact Mass365.14
IUPAC Namemethyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23N3O9/c1-21-12(20)11-9(18)8(17)10(19)13(25-11)24-7-6-23-5-4-22-3-2-15-16-14/h8-11,13,17-19H,2-7H2,1H3/t8-,9-,10+,11-,13?/m0/s1
InChIKeyRAGNITOTIIINCE-NJMOVEGISA-N
XLogP-1.67
TPSA172.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 177044424) is methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RAGNITOTIIINCE-NJMOVEGISA-N. The full InChI is InChI=1S/C13H23N3O9/c1-21-12(20)11-9(18)8(17)10(19)13(25-11)24-7-6-23-5-4-22-3-2-15-16-14/h8-11,13,17-19H,2-7H2,1H3/t8-,9-,10+,11-,13?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 365.34 g/mol, XLogP of -1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 177044424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).