bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C44H48O19 — CID 159135500

About bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 159135500) has the molecular formula C44H48O19 and a molecular weight of 880.85 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• PubChem CID: 159135500
• Molecular Formula: C44H48O19
• Molecular Weight: 880.85 g/mol
• Exact Mass: 880.28
• IUPAC Name: bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• SMILES: COC(=O)C1C2C=CC(C2)C1C(=O)O.O=C(O)C1=C(C(=O)O)C2C=CC1C2.O=C(O)C1C2C=CC(C2)C1C(=O)O.O=C(O)C1C2C=CC(O2)C1C(=O)O.O=C(O)C1CC2C=CC1C2
• InChI: InChI=1S/C10H12O4.C9H10O4.C9H8O4.C8H8O5.C8H10O2/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12;2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;9-8(10)7-4-5-1-2-6(7)3-5/h2-3,5-8H,4H2,1H3,(H,11,12);1-2,4-7H,3H2,(H,10,11)(H,12,13);1-2,4-5H,3H2,(H,10,11)(H,12,13);1-6H,(H,9,10)(H,11,12);1-2,5-7H,3-4H2,(H,9,10)
• InChIKey: KHKZRCMRYOXVSS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 333.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.85
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?

The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 159135500) is bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?

The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is COC(=O)C1C2C=CC(C2)C1C(=O)O.O=C(O)C1=C(C(=O)O)C2C=CC1C2.O=C(O)C1C2C=CC(C2)C1C(=O)O.O=C(O)C1C2C=CC(O2)C1C(=O)O.O=C(O)C1CC2C=CC1C2.

What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?

The InChIKey is KHKZRCMRYOXVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C9H10O4.C9H8O4.C8H8O5.C8H10O2/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12;2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;9-8(10)7-4-5-1-2-6(7)3-5/h2-3,5-8H,4H2,1H3,(H,11,12);1-2,4-7H,3H2,(H,10,11)(H,12,13);1-2,4-5H,3H2,(H,10,11)(H,12,13);1-6H,(H,9,10)(H,11,12);1-2,5-7H,3-4H2,(H,9,10).

What are the key properties of bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?

bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 880.85 g/mol, XLogP of 2.94, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 159135500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).