N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline

C22H33NO6 — CID 18805096

About N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline

N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline (PubChem CID 18805096) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline.

Molecular Properties

• Compound Name: N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline
• PubChem CID: 18805096
• Molecular Formula: C22H33NO6
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.23
• IUPAC Name: N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline
• SMILES: CN(CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1)c1ccccc1
• InChI: InChI=1S/C22H33NO6/c1-21(2)25-14-16(27-21)17-18(19-20(26-17)29-22(3,4)28-19)24-13-9-12-23(5)15-10-7-6-8-11-15/h6-8,10-11,16-20H,9,12-14H2,1-5H3/t16?,17-,18+,19-,20-/m1/s1
• InChIKey: XUECFHPMYULZGF-DGDSNLKDSA-N
• XLogP: 2.93
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline?

The IUPAC name of N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline (CID 18805096) is N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline.

What is the SMILES notation for N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline?

The canonical SMILES for N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline is CN(CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1)c1ccccc1.

What is the InChIKey of N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline?

The InChIKey is XUECFHPMYULZGF-DGDSNLKDSA-N. The full InChI is InChI=1S/C22H33NO6/c1-21(2)25-14-16(27-21)17-18(19-20(26-17)29-22(3,4)28-19)24-13-9-12-23(5)15-10-7-6-8-11-15/h6-8,10-11,16-20H,9,12-14H2,1-5H3/t16?,17-,18+,19-,20-/m1/s1.

What are the key properties of N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline?

N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline has a molecular weight of 407.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]-N-methylaniline is sourced from PubChem (CID 18805096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).