5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C38H52O13 — CID 18719536

About 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18719536) has the molecular formula C38H52O13 and a molecular weight of 716.82 g/mol. Its IUPAC name is 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 18719536
• Molecular Formula: C38H52O13
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.34
• IUPAC Name: 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCOC(C)OC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1C1C3CC(C(=O)OCCO)C(C3)C1C1C(C)C3CC1C(C(=O)OC)C3C(=O)O)C2C
• InChI: InChI=1S/C38H52O13/c1-6-48-16(4)50-35(43)23-10-17-9-20(23)25(14(17)2)31-32(38(46)51-37(31)45)27-18-11-21(22(12-18)34(42)49-8-7-39)28(27)26-15(3)19-13-24(26)30(36(44)47-5)29(19)33(40)41/h14-32,39H,6-13H2,1-5H3,(H,40,41)
• InChIKey: RITNHMLQPOIKTE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	2.95
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 18719536) is 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(C)OC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1C1C3CC(C(=O)OCCO)C(C3)C1C1C(C)C3CC1C(C(=O)OC)C3C(=O)O)C2C.

What is the InChIKey of 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is RITNHMLQPOIKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O13/c1-6-48-16(4)50-35(43)23-10-17-9-20(23)25(14(17)2)31-32(38(46)51-37(31)45)27-18-11-21(22(12-18)34(42)49-8-7-39)28(27)26-15(3)19-13-24(26)30(36(44)47-5)29(19)33(40)41/h14-32,39H,6-13H2,1-5H3,(H,40,41).

What are the key properties of 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 716.82 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[6-(1-ethoxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-(2-hydroxyethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18719536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).