[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate

C30H41N3O15 — CID 165001445

About [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 165001445) has the molecular formula C30H41N3O15 and a molecular weight of 683.66 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 165001445
• Molecular Formula: C30H41N3O15
• Molecular Weight: 683.66 g/mol
• Exact Mass: 683.25
• IUPAC Name: [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1OC(Oc2ccc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])cc2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H41N3O15/c1-18(34)43-17-26-27(44-19(2)35)28(45-20(3)36)29(46-21(4)37)30(48-26)47-25-8-7-22(16-24(25)39)23(38)6-5-10-40-12-14-42-15-13-41-11-9-32-33-31/h7-8,16,26-30,39H,5-6,9-15,17H2,1-4H3/t26-,27+,28+,29-,30?/m0/s1
• InChIKey: ZRDLANKMXZQIOH-PTQLTHBBSA-N
• XLogP: 2.18
• TPSA: 237.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.66
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate (CID 165001445) is [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(Oc2ccc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])cc2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is ZRDLANKMXZQIOH-PTQLTHBBSA-N. The full InChI is InChI=1S/C30H41N3O15/c1-18(34)43-17-26-27(44-19(2)35)28(45-20(3)36)29(46-21(4)37)30(48-26)47-25-8-7-22(16-24(25)39)23(38)6-5-10-40-12-14-42-15-13-41-11-9-32-33-31/h7-8,16,26-30,39H,5-6,9-15,17H2,1-4H3/t26-,27+,28+,29-,30?/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate?

[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 683.66 g/mol, XLogP of 2.18, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 165001445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).