3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C36H50F4O10 — CID 18740195

About 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18740195) has the molecular formula C36H50F4O10 and a molecular weight of 718.78 g/mol. Its IUPAC name is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 18740195
• Molecular Formula: C36H50F4O10
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.33
• IUPAC Name: 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C(F)(F)C(C)(F)F)C2C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C36H50F4O10/c1-8-35(9-2,13-41)14-48-31(46)26-20-12-19(25(26)28(42)43)24(23(20)21-15(3)29(44)49-32(21)47)22-16-10-17(27(22)36(39,40)34(7,37)38)18(11-16)30(45)50-33(4,5)6/h15-27,41H,8-14H2,1-7H3,(H,42,43)
• InChIKey: OCVJEKTWEJGRIH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	5.38
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18740195) is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C(F)(F)C(C)(F)F)C2C1C(=O)OC(=O)C1C.

What is the InChIKey of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is OCVJEKTWEJGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F4O10/c1-8-35(9-2,13-41)14-48-31(46)26-20-12-19(25(26)28(42)43)24(23(20)21-15(3)29(44)49-32(21)47)22-16-10-17(27(22)36(39,40)34(7,37)38)18(11-16)30(45)50-33(4,5)6/h15-27,41H,8-14H2,1-7H3,(H,42,43).

What are the key properties of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 718.78 g/mol, XLogP of 5.38, 12 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-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).