methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C31H40O7Si — CID 146168472

About methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 146168472) has the molecular formula C31H40O7Si and a molecular weight of 552.74 g/mol. Its IUPAC name is methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 146168472
• Molecular Formula: C31H40O7Si
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.25
• IUPAC Name: methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C(=O)C[C@]2(C(C)C)C[C@@H](OC(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@]1(C)O2
• InChI: InChI=1S/C31H40O7Si/c1-21(2)31-18-24(32)27(28(34)35-7)30(6,38-31)25(19-31)37-26(33)20-36-39(29(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,25,27H,18-20H2,1-7H3/t25-,27-,30-,31-/m1/s1
• InChIKey: NPACURBNLAXZBN-RSQMPJMXSA-N
• XLogP: 3.81
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 146168472) is methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C(=O)C[C@]2(C(C)C)C[C@@H](OC(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@]1(C)O2.

What is the InChIKey of methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is NPACURBNLAXZBN-RSQMPJMXSA-N. The full InChI is InChI=1S/C31H40O7Si/c1-21(2)31-18-24(32)27(28(34)35-7)30(6,38-31)25(19-31)37-26(33)20-36-39(29(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,25,27H,18-20H2,1-7H3/t25-,27-,30-,31-/m1/s1.

What are the key properties of methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?

methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 552.74 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 146168472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).