[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C52H50O15S — CID 11274597

About [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 11274597) has the molecular formula C52H50O15S and a molecular weight of 947.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 11274597
• Molecular Formula: C52H50O15S
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.29
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1SC(C)C
• InChI: InChI=1S/C52H50O15S/c1-31(2)68-52-45(60-32(3)53)43(41-39(62-52)30-59-50(66-41)37-27-17-8-18-28-37)67-51-44(65-49(57)36-25-15-7-16-26-36)42(64-48(56)35-23-13-6-14-24-35)40(63-47(55)34-21-11-5-12-22-34)38(61-51)29-58-46(54)33-19-9-4-10-20-33/h4-28,31,38-45,50-52H,29-30H2,1-3H3/t38-,39-,40-,41+,42+,43+,44-,45-,50-,51+,52+/m1/s1
• InChIKey: HPXWJYUXJPEMHJ-RAVNPUCTSA-N
• XLogP: 7.54
• TPSA: 177.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	7.54
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,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 11274597) is [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1SC(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is HPXWJYUXJPEMHJ-RAVNPUCTSA-N. The full InChI is InChI=1S/C52H50O15S/c1-31(2)68-52-45(60-32(3)53)43(41-39(62-52)30-59-50(66-41)37-27-17-8-18-28-37)67-51-44(65-49(57)36-25-15-7-16-26-36)42(64-48(56)35-23-13-6-14-24-35)40(63-47(55)34-21-11-5-12-22-34)38(61-51)29-58-46(54)33-19-9-4-10-20-33/h4-28,31,38-45,50-52H,29-30H2,1-3H3/t38-,39-,40-,41+,42+,43+,44-,45-,50-,51+,52+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 947.02 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aS)-7-acetyloxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11274597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).