5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C27H38O9 — CID 20707339

About 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 20707339) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• PubChem CID: 20707339
• Molecular Formula: C27H38O9
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.25
• IUPAC Name: 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• SMILES: CCOC(OCC)C1CC2CC1C(C1C(C)C3CC1C(C(=O)O)C3C(=O)O)C2C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C27H38O9/c1-5-34-27(35-6-2)15-8-12-7-14(15)20(19(12)18-11(4)25(32)36-26(18)33)17-10(3)13-9-16(17)22(24(30)31)21(13)23(28)29/h10-22,27H,5-9H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: SFWAOUUGHZQEBV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The IUPAC name of 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 20707339) is 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

What is the SMILES notation for 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The canonical SMILES for 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CCOC(OCC)C1CC2CC1C(C1C(C)C3CC1C(C(=O)O)C3C(=O)O)C2C1C(=O)OC(=O)C1C.

What is the InChIKey of 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The InChIKey is SFWAOUUGHZQEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O9/c1-5-34-27(35-6-2)15-8-12-7-14(15)20(19(12)18-11(4)25(32)36-26(18)33)17-10(3)13-9-16(17)22(24(30)31)21(13)23(28)29/h10-22,27H,5-9H2,1-4H3,(H,28,29)(H,30,31).

What are the key properties of 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 506.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 20707339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).