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

C36H43NO15 — CID 126968659

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

[(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 126968659) has the molecular formula C36H43NO15 and a molecular weight of 729.73 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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: [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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: 126968659
• Molecular Formula: C36H43NO15
• Molecular Weight: 729.73 g/mol
• Exact Mass: 729.26
• IUPAC Name: [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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](OCc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H43NO15/c1-19(38)37-28-31(52-36-33(48-23(5)42)32(47-22(4)41)30(46-21(3)40)26(50-36)17-43-20(2)39)29-27(18-45-34(51-29)25-14-10-7-11-15-25)49-35(28)44-16-24-12-8-6-9-13-24/h6-15,26-36H,16-18H2,1-5H3,(H,37,38)/t26?,27?,28-,29+,30-,31-,32+,33+,34?,35+,36+/m1/s1
• InChIKey: SFCZXSUFIPUMPQ-AZTACQHDSA-N
• XLogP: 2.02
• TPSA: 189.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.73
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 126968659) is [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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](OCc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 SFCZXSUFIPUMPQ-AZTACQHDSA-N. The full InChI is InChI=1S/C36H43NO15/c1-19(38)37-28-31(52-36-33(48-23(5)42)32(47-22(4)41)30(46-21(3)40)26(50-36)17-43-20(2)39)29-27(18-45-34(51-29)25-14-10-7-11-15-25)49-35(28)44-16-24-12-8-6-9-13-24/h6-15,26-36H,16-18H2,1-5H3,(H,37,38)/t26?,27?,28-,29+,30-,31-,32+,33+,34?,35+,36+/m1/s1.

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

[(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 729.73 g/mol, XLogP of 2.02, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-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 126968659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).