9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraene-3,17-dione

• ChemBase ID: 210285
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c12c(c3c(c(=O)o2)CCCC3)c(cc2c1C(=O)CC(O2)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C19H20O5/c1-19(2)9-12(20)16-14(24-19)8-13(22-3)15-10-6-4-5-7-11(10)18(21)23-17(15)16/h8H,4-7,9H2,1-3H3
• InChIKey: JDIHSVZPBHAIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraene-3,17-dione
• IUPAC Traditional name: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraene-3,17-dione

Database IDs

• PubChem SID: 164266195
• PubChem CID: 1790982

CALCULATED PROPERTIES

• Acid pKa: 14.525439
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7815146
• LogD (pH = 7.4): 2.7815146
• Log P: 2.7815146
• Molar Refractivity: 88.114 cm^3
• Polarizability: 34.08647 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds