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

C27H36O7Si — CID 11591432

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

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate (PubChem CID 11591432) has the molecular formula C27H36O7Si and a molecular weight of 500.66 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate
• PubChem CID: 11591432
• Molecular Formula: C27H36O7Si
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.22
• IUPAC Name: [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate
• SMILES: CC[Si](C#CC#CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12)(CC)CC
• InChI: InChI=1S/C27H36O7Si/c1-5-35(6-2,7-3)18-14-9-8-13-17-22(28)33-25-23(29)27(30-4)32-21-19-31-26(34-24(21)25)20-15-11-10-12-16-20/h10-12,15-16,21,23-27,29H,5-7,13,17,19H2,1-4H3/t21-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: IRWLDBOQDHVIGE-WKLVWBGLSA-N
• XLogP: 3.58
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate (CID 11591432) is [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate.

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

The canonical SMILES for [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate is CC[Si](C#CC#CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12)(CC)CC.

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

The InChIKey is IRWLDBOQDHVIGE-WKLVWBGLSA-N. The full InChI is InChI=1S/C27H36O7Si/c1-5-35(6-2,7-3)18-14-9-8-13-17-22(28)33-25-23(29)27(30-4)32-21-19-31-26(34-24(21)25)20-15-11-10-12-16-20/h10-12,15-16,21,23-27,29H,5-7,13,17,19H2,1-4H3/t21-,23-,24-,25-,26-,27+/m1/s1.

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

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate has a molecular weight of 500.66 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate is sourced from PubChem (CID 11591432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).