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

C40H47N3O8 — CID 20774175

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 20774175) has the molecular formula C40H47N3O8 and a molecular weight of 697.83 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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 20774175
• Molecular Formula: C40H47N3O8
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.34
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(Cc1ccc2c(c1)OCO2)CC1OC(C)(C)N(C(=O)OC2COC3OCCC23)C1Cc1ccc(OCc2ccccc2C#N)cc1
• InChI: InChI=1S/C40H47N3O8/c1-26(2)20-42(21-28-11-14-34-35(18-28)49-25-48-34)22-36-33(17-27-9-12-31(13-10-27)46-23-30-8-6-5-7-29(30)19-41)43(40(3,4)51-36)39(44)50-37-24-47-38-32(37)15-16-45-38/h5-14,18,26,32-33,36-38H,15-17,20-25H2,1-4H3
• InChIKey: RUANERBJLQIBRV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	6.27
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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 20774175) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)CN(Cc1ccc2c(c1)OCO2)CC1OC(C)(C)N(C(=O)OC2COC3OCCC23)C1Cc1ccc(OCc2ccccc2C#N)cc1.

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

The InChIKey is RUANERBJLQIBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O8/c1-26(2)20-42(21-28-11-14-34-35(18-28)49-25-48-34)22-36-33(17-27-9-12-31(13-10-27)46-23-30-8-6-5-7-29(30)19-41)43(40(3,4)51-36)39(44)50-37-24-47-38-32(37)15-16-45-38/h5-14,18,26,32-33,36-38H,15-17,20-25H2,1-4H3.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]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(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 697.83 g/mol, XLogP of 6.27, 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-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(2-cyanophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 20774175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).