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

C41H47NO14 — CID 46779883

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

[(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 46779883) has the molecular formula C41H47NO14 and a molecular weight of 777.82 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 46779883
• Molecular Formula: C41H47NO14
• Molecular Weight: 777.82 g/mol
• Exact Mass: 777.30
• IUPAC Name: [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)OC3COC(c4ccccc4)O[C@H]3[C@@H]2OCc2ccccc2)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H47NO14/c1-24(43)42-33-36(52-27(4)46)34(51-26(3)45)31(22-47-25(2)44)53-40(33)56-38-37(48-20-28-14-8-5-9-15-28)35-32(23-50-39(55-35)30-18-12-7-13-19-30)54-41(38)49-21-29-16-10-6-11-17-29/h5-19,31-41H,20-23H2,1-4H3,(H,42,43)/t31?,32?,33-,34+,35+,36+,37-,38+,39?,40-,41-/m0/s1
• InChIKey: OCFLKKJTMHTQPP-BVWKKVJOSA-N
• XLogP: 3.67
• TPSA: 172.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.82
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate (CID 46779883) is [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)OC3COC(c4ccccc4)O[C@H]3[C@@H]2OCc2ccccc2)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is OCFLKKJTMHTQPP-BVWKKVJOSA-N. The full InChI is InChI=1S/C41H47NO14/c1-24(43)42-33-36(52-27(4)46)34(51-26(3)45)31(22-47-25(2)44)53-40(33)56-38-37(48-20-28-14-8-5-9-15-28)35-32(23-50-39(55-35)30-18-12-7-13-19-30)54-41(38)49-21-29-16-10-6-11-17-29/h5-19,31-41H,20-23H2,1-4H3,(H,42,43)/t31?,32?,33-,34+,35+,36+,37-,38+,39?,40-,41-/m0/s1.

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

[(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 777.82 g/mol, XLogP of 3.67, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[(6S,7R,8S,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46779883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).