[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate

C19H23N3O8 — CID 102025451

About [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 102025451) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate
• PubChem CID: 102025451
• Molecular Formula: C19H23N3O8
• Molecular Weight: 421.41 g/mol
• Exact Mass: 421.15
• IUPAC Name: [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](Cn2nnc3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H23N3O8/c1-10(23)27-16-15(9-22-14-8-6-5-7-13(14)20-21-22)30-19(26-4)18(29-12(3)25)17(16)28-11(2)24/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18+,19+/m1/s1
• InChIKey: CGRHQKUYRYVPIW-GFEQUFNTSA-N
• XLogP: 0.60
• TPSA: 128.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.41
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate (CID 102025451) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](Cn2nnc3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate?

The InChIKey is CGRHQKUYRYVPIW-GFEQUFNTSA-N. The full InChI is InChI=1S/C19H23N3O8/c1-10(23)27-16-15(9-22-14-8-6-5-7-13(14)20-21-22)30-19(26-4)18(29-12(3)25)17(16)28-11(2)24/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18+,19+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate?

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 421.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(benzotriazol-1-ylmethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 102025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).