[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

C28H29NO8S — CID 98548450

About [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (PubChem CID 98548450) has the molecular formula C28H29NO8S and a molecular weight of 539.61 g/mol. Its IUPAC name is [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
• PubChem CID: 98548450
• Molecular Formula: C28H29NO8S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.16
• IUPAC Name: [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
• SMILES: CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C28H29NO8S/c1-18-13-15-21(16-14-18)38(31,32)37-25-23(29-26(30)19-9-5-3-6-10-19)28(33-2)35-22-17-34-27(36-24(22)25)20-11-7-4-8-12-20/h3-16,22-25,27-28H,17H2,1-2H3,(H,29,30)/t22-,23+,24-,25+,27-,28-/m0/s1
• InChIKey: OHJDMCARBLDQHA-KLPWJXDZSA-N
• XLogP: 3.35
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (CID 98548450) is [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1.

What is the InChIKey of [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?

The InChIKey is OHJDMCARBLDQHA-KLPWJXDZSA-N. The full InChI is InChI=1S/C28H29NO8S/c1-18-13-15-21(16-14-18)38(31,32)37-25-23(29-26(30)19-9-5-3-6-10-19)28(33-2)35-22-17-34-27(36-24(22)25)20-11-7-4-8-12-20/h3-16,22-25,27-28H,17H2,1-2H3,(H,29,30)/t22-,23+,24-,25+,27-,28-/m0/s1.

What are the key properties of [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?

[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 539.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98548450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).