5,8-dihydroxy-1,3-dipropyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 183478
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12c(C(=O)c3c(C1=O)cc(cc3CCC)CCC)c(ccc2O)O
• Canonical SMILES: CCCc1cc(CCC)cc2c1C(=O)c1c(C2=O)c(O)ccc1O
• InChI: InChI=1S/C20H20O4/c1-3-5-11-9-12(6-4-2)16-13(10-11)19(23)17-14(21)7-8-15(22)18(17)20(16)24/h7-10,21-22H,3-6H2,1-2H3
• InChIKey: TXHVIFZOPAHCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-1,3-dipropyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 5,8-dihydroxy-1,3-dipropylanthracene-9,10-dione

Database IDs

• PubChem SID: 164239388
• PubChem CID: 3837515

CALCULATED PROPERTIES

• Acid pKa: 9.676196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.416664
• LogD (pH = 7.4): 6.414416
• Log P: 6.4166927
• Molar Refractivity: 93.5992 cm^3
• Polarizability: 35.406002 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds