2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetic acid

• ChemBase ID: 216378
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C20H22O6/c1-20(2)8-7-13-14(26-20)9-15(24-10-16(21)22)17-11-5-3-4-6-12(11)19(23)25-18(13)17/h9H,3-8,10H2,1-2H3,(H,21,22)
• InChIKey: LOASZURICDSIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetic acid
• IUPAC Traditional name: ({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164272288
• PubChem CID: 8016060

CALCULATED PROPERTIES

• Acid pKa: 3.4829874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2399414
• LogD (pH = 7.4): -0.13243088
• Log P: 3.2479658
• Molar Refractivity: 93.5661 cm^3
• Polarizability: 36.3382 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