1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one

C43H58O9Si2 — CID 10723908

About 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one

1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one (PubChem CID 10723908) has the molecular formula C43H58O9Si2 and a molecular weight of 775.10 g/mol. Its IUPAC name is 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
• PubChem CID: 10723908
• Molecular Formula: C43H58O9Si2
• Molecular Weight: 775.10 g/mol
• Exact Mass: 774.36
• IUPAC Name: 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
• SMILES: Cc1cc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(C(=O)CCc2ccc3occc3c2)c(O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C43H58O9Si2/c1-27-23-33(36(34(24-27)51-53(8,9)42(2,3)4)31(44)19-17-28-18-20-32-30(25-28)21-22-46-32)48-41-37(45)39(52-54(10,11)43(5,6)7)38-35(49-41)26-47-40(50-38)29-15-13-12-14-16-29/h12-16,18,20-25,35,37-41,45H,17,19,26H2,1-11H3/t35-,37-,38-,39-,40?,41-/m1/s1
• InChIKey: VDGALZJPCNNEDK-SAGFURNTSA-N
• XLogP: 9.91
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.10
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?

The IUPAC name of 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one (CID 10723908) is 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one.

What is the SMILES notation for 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?

The canonical SMILES for 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one is Cc1cc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(C(=O)CCc2ccc3occc3c2)c(O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?

The InChIKey is VDGALZJPCNNEDK-SAGFURNTSA-N. The full InChI is InChI=1S/C43H58O9Si2/c1-27-23-33(36(34(24-27)51-53(8,9)42(2,3)4)31(44)19-17-28-18-20-32-30(25-28)21-22-46-32)48-41-37(45)39(52-54(10,11)43(5,6)7)38-35(49-41)26-47-40(50-38)29-15-13-12-14-16-29/h12-16,18,20-25,35,37-41,45H,17,19,26H2,1-11H3/t35-,37-,38-,39-,40?,41-/m1/s1.

What are the key properties of 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?

1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one has a molecular weight of 775.10 g/mol, XLogP of 9.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 10723908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).