[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate

C43H49N3O13 — CID 170858228

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 170858228) has the molecular formula C43H49N3O13 and a molecular weight of 815.87 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 170858228
• Molecular Formula: C43H49N3O13
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.33
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C43H49N3O13/c1-26-36(52-22-31-15-9-6-10-16-31)39(53-23-32-17-11-7-12-18-32)40(54-24-33-19-13-8-14-20-33)37(55-26)34-21-46(45-44-34)43-42(58-30(5)50)41(57-29(4)49)38(56-28(3)48)35(59-43)25-51-27(2)47/h6-21,26,35-43H,22-25H2,1-5H3/t26-,35+,36+,37-,38-,39+,40+,41-,42+,43+/m0/s1
• InChIKey: JTCRFXSFJXIMBP-FHNXOJSVSA-N
• XLogP: 4.75
• TPSA: 182.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 170858228) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is JTCRFXSFJXIMBP-FHNXOJSVSA-N. The full InChI is InChI=1S/C43H49N3O13/c1-26-36(52-22-31-15-9-6-10-16-31)39(53-23-32-17-11-7-12-18-32)40(54-24-33-19-13-8-14-20-33)37(55-26)34-21-46(45-44-34)43-42(58-30(5)50)41(57-29(4)49)38(56-28(3)48)35(59-43)25-51-27(2)47/h6-21,26,35-43H,22-25H2,1-5H3/t26-,35+,36+,37-,38-,39+,40+,41-,42+,43+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 815.87 g/mol, XLogP of 4.75, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 170858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).