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

C26H38O7 — CID 20707336

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-carboxylic 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-carboxylic acid (PubChem CID 20707336) has the molecular formula C26H38O7 and a molecular weight of 462.58 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-carboxylic 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-carboxylic acid
• PubChem CID: 20707336
• Molecular Formula: C26H38O7
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.26
• 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-carboxylic acid
• SMILES: CCOC(OCC)C1CC2CC1C(C1C3CC(C(=O)O)C(C3)C1C)C2C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C26H38O7/c1-5-31-26(32-6-2)18-10-14-8-16(18)22(21(14)20-12(4)24(29)33-25(20)30)19-11(3)15-7-13(19)9-17(15)23(27)28/h11-22,26H,5-10H2,1-4H3,(H,27,28)
• InChIKey: LRUBPRDGRJNDHH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-carboxylic 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-carboxylic acid (CID 20707336) 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-carboxylic 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-carboxylic 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-carboxylic acid is CCOC(OCC)C1CC2CC1C(C1C3CC(C(=O)O)C(C3)C1C)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-carboxylic acid?

The InChIKey is LRUBPRDGRJNDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O7/c1-5-31-26(32-6-2)18-10-14-8-16(18)22(21(14)20-12(4)24(29)33-25(20)30)19-11(3)15-7-13(19)9-17(15)23(27)28/h11-22,26H,5-10H2,1-4H3,(H,27,28).

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-carboxylic 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-carboxylic acid has a molecular weight of 462.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxylic acid is sourced from PubChem (CID 20707336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).