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

C24H29N3O13 — CID 121376243

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate (PubChem CID 121376243) has the molecular formula C24H29N3O13 and a molecular weight of 567.50 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
• PubChem CID: 121376243
• Molecular Formula: C24H29N3O13
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.17
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN=[N+]=[N-])ccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H29N3O13/c1-13(29)36-19-20(37-14(2)30)22(38-15(3)31)24(40-21(19)23(32)33-4)39-18-11-17(6-5-16(18)12-28)35-10-9-34-8-7-26-27-25/h5-6,11-12,19-22,24H,7-10H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1
• InChIKey: BLXVJMRBSKRMLJ-VZGLXOSZSA-N
• XLogP: 1.28
• TPSA: 207.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate (CID 121376243) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN=[N+]=[N-])ccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate?

The InChIKey is BLXVJMRBSKRMLJ-VZGLXOSZSA-N. The full InChI is InChI=1S/C24H29N3O13/c1-13(29)36-19-20(37-14(2)30)22(38-15(3)31)24(40-21(19)23(32)33-4)39-18-11-17(6-5-16(18)12-28)35-10-9-34-8-7-26-27-25/h5-6,11-12,19-22,24H,7-10H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate has a molecular weight of 567.50 g/mol, XLogP of 1.28, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 121376243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).