[(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C40H46N4O10S2 — CID 70954182

About [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate

[(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70954182) has the molecular formula C40H46N4O10S2 and a molecular weight of 806.96 g/mol. Its IUPAC name is [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 70954182
• Molecular Formula: C40H46N4O10S2
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.27
• IUPAC Name: [(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-[[4-(thiadiazol-4-yl)phenyl]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]3OCCC32)[C@H]1Cc1ccc(OCc2ccc(-c3csnn3)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H46N4O10S2/c1-25(2)19-43(56(46,47)30-13-14-34-35(18-30)52-24-51-34)20-36-33(44(40(3,4)54-36)39(45)53-37-22-50-38-31(37)15-16-48-38)17-26-7-11-29(12-8-26)49-21-27-5-9-28(10-6-27)32-23-55-42-41-32/h5-14,18,23,25,31,33,36-38H,15-17,19-22,24H2,1-4H3/t31?,33-,36+,37-,38+/m0/s1
• InChIKey: OOUURLRXRPNIAU-OMWHLGHCSA-N
• XLogP: 6.11
• TPSA: 148.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 70954182) is [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(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-[[4-(thiadiazol-4-yl)phenyl]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]3OCCC32)[C@H]1Cc1ccc(OCc2ccc(-c3csnn3)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is OOUURLRXRPNIAU-OMWHLGHCSA-N. The full InChI is InChI=1S/C40H46N4O10S2/c1-25(2)19-43(56(46,47)30-13-14-34-35(18-30)52-24-51-34)20-36-33(44(40(3,4)54-36)39(45)53-37-22-50-38-31(37)15-16-48-38)17-26-7-11-29(12-8-26)49-21-27-5-9-28(10-6-27)32-23-55-42-41-32/h5-14,18,23,25,31,33,36-38H,15-17,19-22,24H2,1-4H3/t31?,33-,36+,37-,38+/m0/s1.

What are the key properties of [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

[(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 806.96 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70954182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).