5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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

C38H50O13 — CID 18719538

About 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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 18719538) has the molecular formula C38H50O13 and a molecular weight of 714.80 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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: 18719538
• Molecular Formula: C38H50O13
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.33
• IUPAC Name: 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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)OC4CCCO4)C2C3)C1C(=O)O
• InChI: InChI=1S/C38H50O13/c1-14-16-9-19(22(10-16)35(43)50-24-5-4-7-48-24)25(14)31-32(38(46)51-37(31)45)27-17-11-20(21(12-17)34(42)49-8-6-39)28(27)26-15(2)18-13-23(26)30(36(44)47-3)29(18)33(40)41/h14-32,39H,4-13H2,1-3H3,(H,40,41)
• InChIKey: KGJKBCXUEHBUQY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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 18719538) is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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)OC4CCCO4)C2C3)C1C(=O)O.

What is the InChIKey of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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 KGJKBCXUEHBUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O13/c1-14-16-9-19(22(10-16)35(43)50-24-5-4-7-48-24)25(14)31-32(38(46)51-37(31)45)27-17-11-20(21(12-17)34(42)49-8-6-39)28(27)26-15(2)18-13-23(26)30(36(44)47-3)29(18)33(40)41/h14-32,39H,4-13H2,1-3H3,(H,40,41).

What are the key properties of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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-(oxolan-2-yloxycarbonyl)-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 714.80 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-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 18719538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).