[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C53H57NO12 — CID 122579206

About [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 122579206) has the molecular formula C53H57NO12 and a molecular weight of 900.03 g/mol. Its IUPAC name is [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 122579206
• Molecular Formula: C53H57NO12
• Molecular Weight: 900.03 g/mol
• Exact Mass: 899.39
• IUPAC Name: [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CCC1O[C@@H](OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C53H57NO12/c1-4-42-44(66-52-47(64-49(56)40-26-16-8-17-27-40)36(3)45-43(62-52)34-59-50(65-45)41-28-18-9-19-29-41)35(2)46(63-48(55)39-24-14-7-15-25-39)51(61-42)58-31-30-54(32-37-20-10-5-11-21-37)53(57)60-33-38-22-12-6-13-23-38/h5-29,35-36,42-47,50-52H,4,30-34H2,1-3H3/t35-,36-,42?,43?,44-,45-,46?,47?,50?,51+,52-/m0/s1
• InChIKey: QHOIUFRQNVAQDZ-KNYDOEGKSA-N
• XLogP: 8.92
• TPSA: 137.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.03
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 122579206) is [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCC1O[C@@H](OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is QHOIUFRQNVAQDZ-KNYDOEGKSA-N. The full InChI is InChI=1S/C53H57NO12/c1-4-42-44(66-52-47(64-49(56)40-26-16-8-17-27-40)36(3)45-43(62-52)34-59-50(65-45)41-28-18-9-19-29-41)35(2)46(63-48(55)39-24-14-7-15-25-39)51(61-42)58-31-30-54(32-37-20-10-5-11-21-37)53(57)60-33-38-22-12-6-13-23-38/h5-29,35-36,42-47,50-52H,4,30-34H2,1-3H3/t35-,36-,42?,43?,44-,45-,46?,47?,50?,51+,52-/m0/s1.

What are the key properties of [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 900.03 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 122579206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).