5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C38H52O12 — CID 18719537

About 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18719537) has the molecular formula C38H52O12 and a molecular weight of 700.82 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 18719537
• Molecular Formula: C38H52O12
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.35
• IUPAC Name: 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)C1C2CC(C(C)C2C2C3CC(CC3C(=O)OCCO)C2C2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)OC(C)(C)C)C2C3)C1C(=O)O
• InChI: InChI=1S/C38H52O12/c1-14-16-9-19(22(10-16)34(43)50-38(3,4)5)24(14)30-31(37(46)49-36(30)45)26-17-11-20(21(12-17)33(42)48-8-7-39)27(26)25-15(2)18-13-23(25)29(35(44)47-6)28(18)32(40)41/h14-31,39H,7-13H2,1-6H3,(H,40,41)
• InChIKey: DFKKTLMHCJQNJQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.82
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 18719537) is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C(C)C2C2C3CC(CC3C(=O)OCCO)C2C2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)OC(C)(C)C)C2C3)C1C(=O)O.

What is the InChIKey of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is DFKKTLMHCJQNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O12/c1-14-16-9-19(22(10-16)34(43)50-38(3,4)5)24(14)30-31(37(46)49-36(30)45)26-17-11-20(21(12-17)33(42)48-8-7-39)27(26)25-15(2)18-13-23(25)29(35(44)47-6)28(18)32(40)41/h14-31,39H,7-13H2,1-6H3,(H,40,41).

What are the key properties of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 700.82 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18719537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).