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

C39H47FN2O8 — CID 59997324

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59997324) has the molecular formula C39H47FN2O8 and a molecular weight of 690.81 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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59997324
• Molecular Formula: C39H47FN2O8
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.33
• 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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(Cc1ccc2c(c1)OCO2)C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C39H47FN2O8/c1-25(2)19-41(20-27-10-13-33-34(18-27)48-24-47-33)21-35-32(17-26-8-11-30(12-9-26)45-22-28-6-5-7-29(40)16-28)42(39(3,4)50-35)38(43)49-36-23-46-37-31(36)14-15-44-37/h5-13,16,18,25,31-32,35-37H,14-15,17,19-24H2,1-4H3/t31-,32-,35+,36-,37+/m0/s1
• InChIKey: AVSGGQABWXXHSB-NCTMPQFNSA-N
• XLogP: 6.54
• TPSA: 88.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59997324) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)CN(Cc1ccc2c(c1)OCO2)C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(OCc2cccc(F)c2)cc1.

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

The InChIKey is AVSGGQABWXXHSB-NCTMPQFNSA-N. The full InChI is InChI=1S/C39H47FN2O8/c1-25(2)19-41(20-27-10-13-33-34(18-27)48-24-47-33)21-35-32(17-26-8-11-30(12-9-26)45-22-28-6-5-7-29(40)16-28)42(39(3,4)50-35)38(43)49-36-23-46-37-31(36)14-15-44-37/h5-13,16,18,25,31-32,35-37H,14-15,17,19-24H2,1-4H3/t31-,32-,35+,36-,37+/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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 690.81 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59997324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).