[(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate

C27H27NO10S — CID 57342222

About [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate

[(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate (PubChem CID 57342222) has the molecular formula C27H27NO10S and a molecular weight of 557.58 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
• PubChem CID: 57342222
• Molecular Formula: C27H27NO10S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.14
• IUPAC Name: [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
• SMILES: CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H27NO10S/c1-33-27-25(38-39(31,32)21-14-12-20(13-15-21)28(29)30)24(34-16-18-8-4-2-5-9-18)23-22(36-27)17-35-26(37-23)19-10-6-3-7-11-19/h2-15,22-27H,16-17H2,1H3/t22-,23-,24+,25+,26-,27-/m1/s1
• InChIKey: KWOOEFKQJWWZCF-HPRPSTAPSA-N
• XLogP: 3.74
• TPSA: 132.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate (CID 57342222) is [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate.

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

The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KWOOEFKQJWWZCF-HPRPSTAPSA-N. The full InChI is InChI=1S/C27H27NO10S/c1-33-27-25(38-39(31,32)21-14-12-20(13-15-21)28(29)30)24(34-16-18-8-4-2-5-9-18)23-22(36-27)17-35-26(37-23)19-10-6-3-7-11-19/h2-15,22-27H,16-17H2,1H3/t22-,23-,24+,25+,26-,27-/m1/s1.

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

[(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate has a molecular weight of 557.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 57342222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).