3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C26H27F3O6 — CID 129302400

IUPAC3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(CC2(C(=O)O)CC3C=CC2C3)C2C=CC1(C13C=CC(C1)C(C(=O)O)(C(F)(F)F)C3)C2
InChIInChI=1S/C26H27F3O6/c27-26(28,29)25(21(34)35)12-22(5-4-16(25)10-22)24-6-3-14(9-24)17(18(24)19(30)31)11-23(20(32)33)8-13-1-2-15(23)7-13/h1-6,13-18H,7-12H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyQUVYEKPGUSJKMP-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.54
Rot. Bonds6

About 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 129302400) has the molecular formula C26H27F3O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID129302400
Molecular FormulaC26H27F3O6
Molecular Weight492.49 g/mol
Exact Mass492.18
IUPAC Name3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(CC2(C(=O)O)CC3C=CC2C3)C2C=CC1(C13C=CC(C1)C(C(=O)O)(C(F)(F)F)C3)C2
InChIInChI=1S/C26H27F3O6/c27-26(28,29)25(21(34)35)12-22(5-4-16(25)10-22)24-6-3-14(9-24)17(18(24)19(30)31)11-23(20(32)33)8-13-1-2-15(23)7-13/h1-6,13-18H,7-12H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyQUVYEKPGUSJKMP-UHFFFAOYSA-N
XLogP4.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 129302400) is 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C(CC2(C(=O)O)CC3C=CC2C3)C2C=CC1(C13C=CC(C1)C(C(=O)O)(C(F)(F)F)C3)C2.
What is the InChIKey of 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QUVYEKPGUSJKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O6/c27-26(28,29)25(21(34)35)12-22(5-4-16(25)10-22)24-6-3-14(9-24)17(18(24)19(30)31)11-23(20(32)33)8-13-1-2-15(23)7-13/h1-6,13-18H,7-12H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 129302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).