[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate

C15H20N4O9 — CID 2802089

About [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate (PubChem CID 2802089) has the molecular formula C15H20N4O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
• PubChem CID: 2802089
• Molecular Formula: C15H20N4O9
• Molecular Weight: 400.34 g/mol
• Exact Mass: 400.12
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2nn[nH]n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C15H20N4O9/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)13(27-9(4)23)14(28-10)15-16-18-19-17-15/h10-14H,5H2,1-4H3,(H,16,17,18,19)/t10-,11+,12+,13-,14-/m1/s1
• InChIKey: VKNLELDKGFXCBY-MBJXGIAVSA-N
• XLogP: -1.00
• TPSA: 168.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.34
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate (CID 2802089) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2nn[nH]n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is VKNLELDKGFXCBY-MBJXGIAVSA-N. The full InChI is InChI=1S/C15H20N4O9/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)13(27-9(4)23)14(28-10)15-16-18-19-17-15/h10-14H,5H2,1-4H3,(H,16,17,18,19)/t10-,11+,12+,13-,14-/m1/s1.

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate has a molecular weight of 400.34 g/mol, XLogP of -1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 2802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).