5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

C21H39NO7Si — CID 139089477

IUPAC5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7Si/c1-19(2,3)29-18(24)22-13(12-26-30(10,11)20(4,5)6)15-16(14(22)17(23)25-9)28-21(7,8)27-15/h13-16H,12H2,1-11H3/t13-,14+,15-,16+/m0/s1
InChIKeyFWHNRUPSIPEJLH-XUWVNRHRSA-N
MW445.63 g/mol
LogP3.69
Rot. Bonds4

About 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (PubChem CID 139089477) has the molecular formula C21H39NO7Si and a molecular weight of 445.63 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
PubChem CID139089477
Molecular FormulaC21H39NO7Si
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7Si/c1-19(2,3)29-18(24)22-13(12-26-30(10,11)20(4,5)6)15-16(14(22)17(23)25-9)28-21(7,8)27-15/h13-16H,12H2,1-11H3/t13-,14+,15-,16+/m0/s1
InChIKeyFWHNRUPSIPEJLH-XUWVNRHRSA-N
XLogP3.69
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (CID 139089477) is 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The InChIKey is FWHNRUPSIPEJLH-XUWVNRHRSA-N. The full InChI is InChI=1S/C21H39NO7Si/c1-19(2,3)29-18(24)22-13(12-26-30(10,11)20(4,5)6)15-16(14(22)17(23)25-9)28-21(7,8)27-15/h13-16H,12H2,1-11H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate has a molecular weight of 445.63 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (3aR,4R,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 139089477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).