[(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate

C48H74O9Si2 — CID 101360097

About [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate

[(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate (PubChem CID 101360097) has the molecular formula C48H74O9Si2 and a molecular weight of 851.28 g/mol. Its IUPAC name is [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate
• PubChem CID: 101360097
• Molecular Formula: C48H74O9Si2
• Molecular Weight: 851.28 g/mol
• Exact Mass: 850.49
• IUPAC Name: [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate
• SMILES: CCC1(CC)OC[C@@H]([C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C[C@]34O[C@H](C[C@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O3)C[C@H](OC(C)=O)C4(C)C)O2)O1
• InChI: InChI=1S/C48H74O9Si2/c1-14-47(15-2)50-33-42(56-47)41-30-37(57-58(12,13)44(4,5)6)29-38(53-41)32-48-46(10,11)43(52-34(3)49)31-36(55-48)28-35(54-48)26-27-51-59(45(7,8)9,39-22-18-16-19-23-39)40-24-20-17-21-25-40/h16-25,29,35-36,38,41-43H,14-15,26-28,30-33H2,1-13H3/t35-,36+,38-,41+,42-,43-,48+/m0/s1
• InChIKey: IBSZONZEMAHKOS-BQHDNTFKSA-N
• XLogP: 9.57
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.28
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
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 [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate?

The IUPAC name of [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate (CID 101360097) is [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate.

What is the SMILES notation for [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate?

The canonical SMILES for [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate is CCC1(CC)OC[C@@H]([C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C[C@]34O[C@H](C[C@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O3)C[C@H](OC(C)=O)C4(C)C)O2)O1.

What is the InChIKey of [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate?

The InChIKey is IBSZONZEMAHKOS-BQHDNTFKSA-N. The full InChI is InChI=1S/C48H74O9Si2/c1-14-47(15-2)50-33-42(56-47)41-30-37(57-58(12,13)44(4,5)6)29-38(53-41)32-48-46(10,11)43(52-34(3)49)31-36(55-48)28-35(54-48)26-27-51-59(45(7,8)9,39-22-18-16-19-23-39)40-24-20-17-21-25-40/h16-25,29,35-36,38,41-43H,14-15,26-28,30-33H2,1-13H3/t35-,36+,38-,41+,42-,43-,48+/m0/s1.

What are the key properties of [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate?

[(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate has a molecular weight of 851.28 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,7S)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-yl] acetate is sourced from PubChem (CID 101360097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).