ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

C47H68O12Si2 — CID 134939721

About ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (PubChem CID 134939721) has the molecular formula C47H68O12Si2 and a molecular weight of 881.22 g/mol. Its IUPAC name is ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
• PubChem CID: 134939721
• Molecular Formula: C47H68O12Si2
• Molecular Weight: 881.22 g/mol
• Exact Mass: 880.42
• IUPAC Name: ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
• SMILES: COCOCCC12OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OCc1ccccc1)[C@H]2O
• InChI: InChI=1S/C47H68O12Si2/c1-42(2,3)56-40(49)46(59-60(11,12)13)37(32-54-61(44(7,8)9,35-25-19-15-20-26-35)36-27-21-16-22-28-36)55-45(29-30-52-33-51-10)38(48)39(53-31-34-23-17-14-18-24-34)47(46,58-45)41(50)57-43(4,5)6/h14-28,37-39,48H,29-33H2,1-13H3/t37?,38-,39-,45?,46?,47+/m1/s1
• InChIKey: MZHKIAUFDXJRSN-APOZHDRNSA-N
• XLogP: 6.66
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.22
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The IUPAC name of ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (CID 134939721) is ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

What is the SMILES notation for ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The canonical SMILES for ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is COCOCCC12OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OCc1ccccc1)[C@H]2O.

What is the InChIKey of ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The InChIKey is MZHKIAUFDXJRSN-APOZHDRNSA-N. The full InChI is InChI=1S/C47H68O12Si2/c1-42(2,3)56-40(49)46(59-60(11,12)13)37(32-54-61(44(7,8)9,35-25-19-15-20-26-35)36-27-21-16-22-28-36)55-45(29-30-52-33-51-10)38(48)39(53-31-34-23-17-14-18-24-34)47(46,58-45)41(50)57-43(4,5)6/h14-28,37-39,48H,29-33H2,1-13H3/t37?,38-,39-,45?,46?,47+/m1/s1.

What are the key properties of ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate has a molecular weight of 881.22 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (5R,6R,7R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is sourced from PubChem (CID 134939721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).