[(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane

C48H56FIO6Si2 — CID 87325154

About [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane

[(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane (PubChem CID 87325154) has the molecular formula C48H56FIO6Si2 and a molecular weight of 931.04 g/mol. Its IUPAC name is [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane.

Molecular Properties

• Compound Name: [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane
• PubChem CID: 87325154
• Molecular Formula: C48H56FIO6Si2
• Molecular Weight: 931.04 g/mol
• Exact Mass: 930.26
• IUPAC Name: [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane
• SMILES: CC1(C)O[C@@H]2[C@@H](C=C(F)[C@@H]2O[Si](c2ccccc2)(c2cccc([Si](O[C@H]3C(I)=C[C@H]4OC(C)(C)O[C@H]43)(c3ccccc3)c3cccc(C(C)(C)C)c3)c2)C(C)(C)C)O1
• InChI: InChI=1S/C48H56FIO6Si2/c1-45(2,3)31-19-17-24-34(27-31)57(32-20-13-11-14-21-32,55-42-38(50)30-40-44(42)54-48(9,10)52-40)35-25-18-26-36(28-35)58(46(4,5)6,33-22-15-12-16-23-33)56-41-37(49)29-39-43(41)53-47(7,8)51-39/h11-30,39-44H,1-10H3/t39-,40-,41+,42+,43-,44-,57?,58?/m1/s1
• InChIKey: QTTBYNJIBOQTSE-QJRRCANKSA-N
• XLogP: 7.82
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.04
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane?

The IUPAC name of [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane (CID 87325154) is [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane.

What is the SMILES notation for [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane?

The canonical SMILES for [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane is CC1(C)O[C@@H]2[C@@H](C=C(F)[C@@H]2O[Si](c2ccccc2)(c2cccc([Si](O[C@H]3C(I)=C[C@H]4OC(C)(C)O[C@H]43)(c3ccccc3)c3cccc(C(C)(C)C)c3)c2)C(C)(C)C)O1.

What is the InChIKey of [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane?

The InChIKey is QTTBYNJIBOQTSE-QJRRCANKSA-N. The full InChI is InChI=1S/C48H56FIO6Si2/c1-45(2,3)31-19-17-24-34(27-31)57(32-20-13-11-14-21-32,55-42-38(50)30-40-44(42)54-48(9,10)52-40)35-25-18-26-36(28-35)58(46(4,5)6,33-22-15-12-16-23-33)56-41-37(49)29-39-43(41)53-47(7,8)51-39/h11-30,39-44H,1-10H3/t39-,40-,41+,42+,43-,44-,57?,58?/m1/s1.

What are the key properties of [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane?

[(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane has a molecular weight of 931.04 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane is sourced from PubChem (CID 87325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).