[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane

C54H61FO8Si — CID 102425032

About [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane

[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane (PubChem CID 102425032) has the molecular formula C54H61FO8Si and a molecular weight of 885.16 g/mol. Its IUPAC name is [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
• PubChem CID: 102425032
• Molecular Formula: C54H61FO8Si
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.41
• IUPAC Name: [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
• SMILES: COc1ccc(CO[C@@H]2[C@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]2OCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(F)c2)cc1
• InChI: InChI=1S/C54H61FO8Si/c1-53(2,3)64(43-16-10-6-11-17-43,44-18-12-7-13-19-44)63-46-25-22-37(29-45(46)55)34-57-49-48-47(35-59-51(61-48)41-14-8-5-9-15-41)60-52(50(49)58-33-36-20-23-42(56-4)24-21-36)62-54-30-38-26-39(31-54)28-40(27-38)32-54/h5-25,29,38-40,47-52H,26-28,30-35H2,1-4H3/t38?,39?,40?,47-,48-,49+,50+,51?,52+,54?/m1/s1
• InChIKey: VUIZAOCQIYFLOA-VOWVAWNQSA-N
• XLogP: 10.07
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane?

The IUPAC name of [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane (CID 102425032) is [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane.

What is the SMILES notation for [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane?

The canonical SMILES for [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane is COc1ccc(CO[C@@H]2[C@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]2OCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(F)c2)cc1.

What is the InChIKey of [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane?

The InChIKey is VUIZAOCQIYFLOA-VOWVAWNQSA-N. The full InChI is InChI=1S/C54H61FO8Si/c1-53(2,3)64(43-16-10-6-11-17-43,44-18-12-7-13-19-44)63-46-25-22-37(29-45(46)55)34-57-49-48-47(35-59-51(61-48)41-14-8-5-9-15-41)60-52(50(49)58-33-36-20-23-42(56-4)24-21-36)62-54-30-38-26-39(31-54)28-40(27-38)32-54/h5-25,29,38-40,47-52H,26-28,30-35H2,1-4H3/t38?,39?,40?,47-,48-,49+,50+,51?,52+,54?/m1/s1.

What are the key properties of [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane?

[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane has a molecular weight of 885.16 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 102425032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).