[(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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C38H45FN2O10S — CID 59997372

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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59997372) has the molecular formula C38H45FN2O10S and a molecular weight of 740.85 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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59997372
• Molecular Formula: C38H45FN2O10S
• Molecular Weight: 740.85 g/mol
• Exact Mass: 740.28
• 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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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(OCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H45FN2O10S/c1-24(2)19-40(52(43,44)29-13-14-32-33(18-29)49-23-48-32)20-34-31(17-25-7-11-28(12-8-25)46-21-26-5-9-27(39)10-6-26)41(38(3,4)51-34)37(42)50-35-22-47-36-30(35)15-16-45-36/h5-14,18,24,30-31,34-36H,15-17,19-23H2,1-4H3/t30-,31-,34+,35-,36+/m0/s1
• InChIKey: HBFIQKWVLBKWPL-KULXAMTHSA-N
• XLogP: 5.73
• TPSA: 122.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59997372) 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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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(OCc2ccc(F)cc2)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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is HBFIQKWVLBKWPL-KULXAMTHSA-N. The full InChI is InChI=1S/C38H45FN2O10S/c1-24(2)19-40(52(43,44)29-13-14-32-33(18-29)49-23-48-32)20-34-31(17-25-7-11-28(12-8-25)46-21-26-5-9-27(39)10-6-26)41(38(3,4)51-34)37(42)50-35-22-47-36-30(35)15-16-45-36/h5-14,18,24,30-31,34-36H,15-17,19-23H2,1-4H3/t30-,31-,34+,35-,36+/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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 740.85 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59997372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).