[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C28H31N3O7 — CID 132568045

About [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 132568045) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 132568045
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCn2cc(COC(c3ccccc3)c3ccccc3)nn2)C=C[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H31N3O7/c1-20(32)35-19-26-25(37-21(2)33)13-14-27(38-26)34-16-15-31-17-24(29-30-31)18-36-28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,25-28H,15-16,18-19H2,1-2H3/t25-,26+,27-/m0/s1
• InChIKey: GLSNPBXYVNDYDF-VJGNERBWSA-N
• XLogP: 3.38
• TPSA: 111.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 132568045) is [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCn2cc(COC(c3ccccc3)c3ccccc3)nn2)C=C[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is GLSNPBXYVNDYDF-VJGNERBWSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-20(32)35-19-26-25(37-21(2)33)13-14-27(38-26)34-16-15-31-17-24(29-30-31)18-36-28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,25-28H,15-16,18-19H2,1-2H3/t25-,26+,27-/m0/s1.

What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 521.57 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 132568045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).