[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C40H46N4O11S — CID 70954259

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70954259) has the molecular formula C40H46N4O11S and a molecular weight of 790.89 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 70954259
• Molecular Formula: C40H46N4O11S
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.29
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H46N4O11S/c1-25(2)20-43(56(46,47)29-14-15-32-33(19-29)52-24-51-32)21-34-31(44(40(3,4)54-34)39(45)53-35-22-50-38-30(35)16-17-48-38)18-26-10-12-28(13-11-26)49-23-36-41-37(55-42-36)27-8-6-5-7-9-27/h5-15,19,25,30-31,34-35,38H,16-18,20-24H2,1-4H3/t30-,31-,34+,35-,38+/m0/s1
• InChIKey: WGNWZRBHPJXQAF-NEKRXFRLSA-N
• XLogP: 5.64
• TPSA: 161.22 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 70954259) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is WGNWZRBHPJXQAF-NEKRXFRLSA-N. The full InChI is InChI=1S/C40H46N4O11S/c1-25(2)20-43(56(46,47)29-14-15-32-33(19-29)52-24-51-32)21-34-31(44(40(3,4)54-34)39(45)53-35-22-50-38-30(35)16-17-48-38)18-26-10-12-28(13-11-26)49-23-36-41-37(55-42-36)27-8-6-5-7-9-27/h5-15,19,25,30-31,34-35,38H,16-18,20-24H2,1-4H3/t30-,31-,34+,35-,38+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 790.89 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70954259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).