[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C31H40N4O15 — CID 11513215

About [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 11513215) has the molecular formula C31H40N4O15 and a molecular weight of 708.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 11513215
• Molecular Formula: C31H40N4O15
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.25
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OCCN=[N+]=[N-])O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H40N4O15/c1-15(36)34-23-26(24-22(47-30(23)41-12-11-33-35-32)14-43-29(49-24)20-9-7-6-8-10-20)50-31-28(46-19(5)40)27(45-18(4)39)25(44-17(3)38)21(48-31)13-42-16(2)37/h6-10,21-31H,11-14H2,1-5H3,(H,34,36)/t21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31+/m1/s1
• InChIKey: QQYDSFFJBFKULF-DSYXEFOZSA-N
• XLogP: 1.13
• TPSA: 238.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 11513215) is [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCCN=[N+]=[N-])O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[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)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is QQYDSFFJBFKULF-DSYXEFOZSA-N. The full InChI is InChI=1S/C31H40N4O15/c1-15(36)34-23-26(24-22(47-30(23)41-12-11-33-35-32)14-43-29(49-24)20-9-7-6-8-10-20)50-31-28(46-19(5)40)27(45-18(4)39)25(44-17(3)38)21(48-31)13-42-16(2)37/h6-10,21-31H,11-14H2,1-5H3,(H,34,36)/t21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 708.67 g/mol, XLogP of 1.13, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11513215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).