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

C39H45F3N2O10S — CID 20774186

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 20774186) has the molecular formula C39H45F3N2O10S and a molecular weight of 790.85 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 20774186
• Molecular Formula: C39H45F3N2O10S
• Molecular Weight: 790.85 g/mol
• Exact Mass: 790.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(CC1OC(C)(C)N(C(=O)OC2COC3OCCC23)C1Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C39H45F3N2O10S/c1-24(2)19-43(55(46,47)29-13-14-32-33(18-29)52-23-51-32)20-34-31(44(38(3,4)54-34)37(45)53-35-22-50-36-30(35)15-16-48-36)17-25-7-11-28(12-8-25)49-21-26-5-9-27(10-6-26)39(40,41)42/h5-14,18,24,30-31,34-36H,15-17,19-23H2,1-4H3
• InChIKey: JEDHAHVZTZILJY-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 122.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.85
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 20774186) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)CN(CC1OC(C)(C)N(C(=O)OC2COC3OCCC23)C1Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is JEDHAHVZTZILJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N2O10S/c1-24(2)19-43(55(46,47)29-13-14-32-33(18-29)52-23-51-32)20-34-31(44(38(3,4)54-34)37(45)53-35-22-50-36-30(35)15-16-48-36)17-25-7-11-28(12-8-25)49-21-26-5-9-27(10-6-26)39(40,41)42/h5-14,18,24,30-31,34-36H,15-17,19-23H2,1-4H3.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 790.85 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 20774186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).