3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid

C36H54O10 — CID 22084489

About 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 22084489) has the molecular formula C36H54O10 and a molecular weight of 646.82 g/mol. Its IUPAC name is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 22084489
• Molecular Formula: C36H54O10
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.37
• IUPAC Name: 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CCC(CC)(CO)COC(=O)C1C2CCC(C1C(=O)O)C(C1C3CCC(C(C(=O)OC(C)(C)C)C3)C1C1C(=O)OC(=O)C1C)C2C
• InChI: InChI=1S/C36H54O10/c1-8-36(9-2,15-37)16-44-33(42)29-20-12-13-22(28(29)30(38)39)24(17(20)3)26-19-10-11-21(23(14-19)32(41)46-35(5,6)7)27(26)25-18(4)31(40)45-34(25)43/h17-29,37H,8-16H2,1-7H3,(H,38,39)
• InChIKey: GIAXVZFXVZHNCI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 22084489) is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCC(CC)(CO)COC(=O)C1C2CCC(C1C(=O)O)C(C1C3CCC(C(C(=O)OC(C)(C)C)C3)C1C1C(=O)OC(=O)C1C)C2C.

What is the InChIKey of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is GIAXVZFXVZHNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O10/c1-8-36(9-2,15-37)16-44-33(42)29-20-12-13-22(28(29)30(38)39)24(17(20)3)26-19-10-11-21(23(14-19)32(41)46-35(5,6)7)27(26)25-18(4)31(40)45-34(25)43/h17-29,37H,8-16H2,1-7H3,(H,38,39).

What are the key properties of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 646.82 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 22084489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).