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

C27H38O8 — CID 20700781

About 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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 20700781) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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: 20700781
• Molecular Formula: C27H38O8
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C
• InChI: InChI=1S/C27H38O8/c1-12-17-8-15(10-19(17)25(28)29)21(12)24-18-9-14(23(24)22-13(2)26(30)35-27(22)31)7-16(18)11-32-4-3-20-33-5-6-34-20/h12-24H,3-11H2,1-2H3,(H,28,29)
• InChIKey: HMHDQUBOPOYSAU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20700781) is 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C.

What is the InChIKey of 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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 HMHDQUBOPOYSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8/c1-12-17-8-15(10-19(17)25(28)29)21(12)24-18-9-14(23(24)22-13(2)26(30)35-27(22)31)7-16(18)11-32-4-3-20-33-5-6-34-20/h12-24H,3-11H2,1-2H3,(H,28,29).

What are the key properties of 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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 490.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(1,3-dioxolan-2-yl)ethoxymethyl]-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 20700781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).