[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate

C33H35N3O9 — CID 90023115

About [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 90023115) has the molecular formula C33H35N3O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
• PubChem CID: 90023115
• Molecular Formula: C33H35N3O9
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.24
• IUPAC Name: [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OCCN=[N+]=[N-])O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H35N3O9/c1-22(37)42-29-28(45-32(40-20-19-35-36-34)31(44-24(3)39)30(29)43-23(2)38)21-41-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-32H,19-21H2,1-3H3/t28-,29-,30+,31+,32+/m1/s1
• InChIKey: SFZWZTWFASMHNB-KQLGDFJMSA-N
• XLogP: 4.84
• TPSA: 155.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate (CID 90023115) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OCCN=[N+]=[N-])O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?

The InChIKey is SFZWZTWFASMHNB-KQLGDFJMSA-N. The full InChI is InChI=1S/C33H35N3O9/c1-22(37)42-29-28(45-32(40-20-19-35-36-34)31(44-24(3)39)30(29)43-23(2)38)21-41-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,28-32H,19-21H2,1-3H3/t28-,29-,30+,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 617.66 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 90023115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).