[(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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

C32H41NO16 — CID 101257696

About [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 101257696) has the molecular formula C32H41NO16 and a molecular weight of 695.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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: 101257696
• Molecular Formula: C32H41NO16
• Molecular Weight: 695.67 g/mol
• Exact Mass: 695.24
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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: CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N(C(C)=O)C(C)=O
• InChI: InChI=1S/C32H41NO16/c1-15(34)33(16(2)35)24-27(25-23(46-31(24)40-7)14-42-30(48-25)21-11-9-8-10-12-21)49-32-29(45-20(6)39)28(44-19(5)38)26(43-18(4)37)22(47-32)13-41-17(3)36/h8-12,22-32H,13-14H2,1-7H3/t22-,23-,24-,25-,26+,27-,28+,29-,30?,31-,32+/m1/s1
• InChIKey: CVOXAVAFYNGWJO-AAYSDSALSA-N
• XLogP: 0.70
• TPSA: 197.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	0.70
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)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 101257696) is [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N(C(C)=O)C(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 CVOXAVAFYNGWJO-AAYSDSALSA-N. The full InChI is InChI=1S/C32H41NO16/c1-15(34)33(16(2)35)24-27(25-23(46-31(24)40-7)14-42-30(48-25)21-11-9-8-10-12-21)49-32-29(45-20(6)39)28(44-19(5)38)26(43-18(4)37)22(47-32)13-41-17(3)36/h8-12,22-32H,13-14H2,1-7H3/t22-,23-,24-,25-,26+,27-,28+,29-,30?,31-,32+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 695.67 g/mol, XLogP of 0.70, 10 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)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-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 101257696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).