[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C54H48O13S — CID 132560023

About [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 132560023) has the molecular formula C54H48O13S and a molecular weight of 937.03 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
• PubChem CID: 132560023
• Molecular Formula: C54H48O13S
• Molecular Weight: 937.03 g/mol
• Exact Mass: 936.28
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
• SMILES: Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C54H48O13S/c1-33-27-29-39(30-28-33)68-54-47(64-50(57)36-21-11-4-12-22-36)45(43-41(61-54)32-59-52(66-43)38-25-15-6-16-26-38)67-53-46(63-49(56)35-19-9-3-10-20-35)44(62-48(55)34-17-7-2-8-18-34)42-40(60-53)31-58-51(65-42)37-23-13-5-14-24-37/h2-30,40-47,51-54H,31-32H2,1H3/t40-,41-,42-,43-,44+,45+,46-,47-,51?,52?,53+,54+/m1/s1
• InChIKey: HYJYEQMSEKVYHQ-KRVHPNGXSA-N
• XLogP: 8.83
• TPSA: 143.51 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
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 [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 132560023) is [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?

The InChIKey is HYJYEQMSEKVYHQ-KRVHPNGXSA-N. The full InChI is InChI=1S/C54H48O13S/c1-33-27-29-39(30-28-33)68-54-47(64-50(57)36-21-11-4-12-22-36)45(43-41(61-54)32-59-52(66-43)38-25-15-6-16-26-38)67-53-46(63-49(56)35-19-9-3-10-20-35)44(62-48(55)34-17-7-2-8-18-34)42-40(60-53)31-58-51(65-42)37-23-13-5-14-24-37/h2-30,40-47,51-54H,31-32H2,1H3/t40-,41-,42-,43-,44+,45+,46-,47-,51?,52?,53+,54+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?

[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 937.03 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 132560023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).