1,3,8-trihydroxy-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

• ChemBase ID: 306029
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c1(cc(c2c(c1)oc1c(c2=O)C(Oc2c1ccc(c2)O)C=C(C)C)O)O
• Canonical SMILES: CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc(cc1O)O)C
• InChI: InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3
• InChIKey: VHNPAPHWKVLGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trihydroxy-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
• IUPAC Traditional name: cyclocommunol
• Synonyms: Cyclocommunol

Database IDs

• CAS Number: 145643-96-5

CALCULATED PROPERTIES

• Acid pKa: 6.513467
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.563396
• LogD (pH = 7.4): 2.6018062
• Log P: 3.6033874
• Molar Refractivity: 96.036 cm^3
• Polarizability: 36.018936 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder