bicyclo[2.2.1]hept-5-ene-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

C35H48O10 — CID 161478478

About bicyclo[2.2.1]hept-5-ene-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

bicyclo[2.2.1]hept-5-ene-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 161478478) has the molecular formula C35H48O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-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.

Molecular Properties

• Compound Name: bicyclo[2.2.1]hept-5-ene-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: 161478478
• Molecular Formula: C35H48O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.32
• IUPAC Name: bicyclo[2.2.1]hept-5-ene-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
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C.O=C(O)C1CC2C=CC1C2
• InChI: InChI=1S/C27H38O8.C8H10O2/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;9-8(10)7-4-5-1-2-6(7)3-5/h12-24H,3-11H2,1-2H3,(H,28,29);1-2,5-7H,3-4H2,(H,9,10)
• InChIKey: WEANWJHEPQMLLS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-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?

The IUPAC name of bicyclo[2.2.1]hept-5-ene-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 (CID 161478478) is bicyclo[2.2.1]hept-5-ene-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.

What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-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?

The canonical SMILES for bicyclo[2.2.1]hept-5-ene-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 is CC1C(=O)OC(=O)C1C1C2CC(COCCC3OCCO3)C(C2)C1C1C2CC(C(=O)O)C(C2)C1C.O=C(O)C1CC2C=CC1C2.

What is the InChIKey of bicyclo[2.2.1]hept-5-ene-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?

The InChIKey is WEANWJHEPQMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8.C8H10O2/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;9-8(10)7-4-5-1-2-6(7)3-5/h12-24H,3-11H2,1-2H3,(H,28,29);1-2,5-7H,3-4H2,(H,9,10).

What are the key properties of bicyclo[2.2.1]hept-5-ene-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?

bicyclo[2.2.1]hept-5-ene-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 628.76 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]hept-5-ene-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 is sourced from PubChem (CID 161478478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).