2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C36H45N3O8 — CID 20774167

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 20774167) has the molecular formula C36H45N3O8 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 20774167
• Molecular Formula: C36H45N3O8
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.32
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1(C)OC(CN(Cc2ccc3c(c2)OCO3)CC2CCCC2)C(Cc2ccc(OCC#N)cc2)N1C(=O)OC1COC2OCCC12
• InChI: InChI=1S/C36H45N3O8/c1-36(2)39(35(40)46-33-22-43-34-28(33)13-15-42-34)29(17-24-7-10-27(11-8-24)41-16-14-37)32(47-36)21-38(19-25-5-3-4-6-25)20-26-9-12-30-31(18-26)45-23-44-30/h7-12,18,25,28-29,32-34H,3-6,13,15-17,19-23H2,1-2H3
• InChIKey: GLFLRPOOFUQWRY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 111.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.26
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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 20774167) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OC(CN(Cc2ccc3c(c2)OCO3)CC2CCCC2)C(Cc2ccc(OCC#N)cc2)N1C(=O)OC1COC2OCCC12.

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

The InChIKey is GLFLRPOOFUQWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O8/c1-36(2)39(35(40)46-33-22-43-34-28(33)13-15-42-34)29(17-24-7-10-27(11-8-24)41-16-14-37)32(47-36)21-38(19-25-5-3-4-6-25)20-26-9-12-30-31(18-26)45-23-44-30/h7-12,18,25,28-29,32-34H,3-6,13,15-17,19-23H2,1-2H3.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 647.77 g/mol, XLogP of 5.26, 11 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-ylmethyl(cyclopentylmethyl)amino]methyl]-4-[[4-(cyanomethoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 20774167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).