14-(hydroxymethyl)-6,6-dimethyl-12-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione

• ChemBase ID: 306333
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: C1CC(c2c(C1)c1c(cc2)c2c(C(=O)C1=O)c(co2)CO)(C)C
• Canonical SMILES: OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
• InChI: InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
• InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(hydroxymethyl)-6,6-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione
• IUPAC Traditional name: przewaquinone A
• Synonyms: Przewaquinone A

Database IDs

• CAS Number: 76843-23-7

CALCULATED PROPERTIES

• Acid pKa: 14.137381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2509234
• LogD (pH = 7.4): 3.2509234
• Log P: 3.2509234
• Molar Refractivity: 86.8637 cm^3
• Polarizability: 33.82667 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red powder