1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane

C26H40NO6+ — CID 142456733

About 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane

1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane (PubChem CID 142456733) has the molecular formula C26H40NO6+ and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane.

Molecular Properties

• Compound Name: 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane
• PubChem CID: 142456733
• Molecular Formula: C26H40NO6+
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.29
• IUPAC Name: 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane
• SMILES: CCOC.CCOC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1C(C2)[N+](C)(C(C)OC=O)CC3
• InChI: InChI=1S/C23H32NO5.C3H8O/c1-4-27-22(26)29-18-9-8-17-13-21-19-7-5-6-10-23(19,20(17)14-18)11-12-24(21,3)16(2)28-15-25;1-3-4-2/h8-9,14-16,19,21H,4-7,10-13H2,1-3H3;3H2,1-2H3/q+1;/t16?,19?,21?,23-,24?;/m1./s1
• InChIKey: LJCZVZKIMYNEIH-HLZLPLIYSA-N
• XLogP: 4.60
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane?

The IUPAC name of 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane (CID 142456733) is 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane.

What is the SMILES notation for 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane?

The canonical SMILES for 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane is CCOC.CCOC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1C(C2)[N+](C)(C(C)OC=O)CC3.

What is the InChIKey of 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane?

The InChIKey is LJCZVZKIMYNEIH-HLZLPLIYSA-N. The full InChI is InChI=1S/C23H32NO5.C3H8O/c1-4-27-22(26)29-18-9-8-17-13-21-19-7-5-6-10-23(19,20(17)14-18)11-12-24(21,3)16(2)28-15-25;1-3-4-2/h8-9,14-16,19,21H,4-7,10-13H2,1-3H3;3H2,1-2H3/q+1;/t16?,19?,21?,23-,24?;/m1./s1.

What are the key properties of 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane?

1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane has a molecular weight of 462.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-4-ethoxycarbonyloxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl formate;methoxyethane is sourced from PubChem (CID 142456733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).