2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 216465
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C12(C(C(C(C1O)O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(C1O)O)C
• InChI: InChI=1S/C11H18O4/c1-9(2)10(3)4-5-11(9,8(14)15)7(13)6(10)12/h6-7,12-13H,4-5H2,1-3H3,(H,14,15)
• InChIKey: VZWDUQQRRIRTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 164272375
• PubChem CID: 16406790

CALCULATED PROPERTIES

• Acid pKa: 4.3577204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.60852176
• LogD (pH = 7.4): -2.3580284
• Log P: 0.56220144
• Molar Refractivity: 52.7141 cm^3
• Polarizability: 21.355621 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds