2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid

• ChemBase ID: 208406
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C19H20O6/c1-19(2)7-6-12-13(25-19)8-14(23-9-15(20)21)16-10-4-3-5-11(10)18(22)24-17(12)16/h8H,3-7,9H2,1-2H3,(H,20,21)
• InChIKey: LAABIHDYTAFYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid
• IUPAC Traditional name: ({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164264316
• PubChem CID: 1783738

CALCULATED PROPERTIES

• Acid pKa: 3.4171891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7322692
• LogD (pH = 7.4): -0.5951093
• Log P: 2.8033972
• Molar Refractivity: 88.9651 cm^3
• Polarizability: 34.506725 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds