5,10-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase ID: 306344
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12c(c(=O)c3c(o1)cc1c(c3O)C=CC(O1)(C)C)cccc2O
• Canonical SMILES: Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C
• InChI: InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
• InChIKey: NHNIESSJWQBRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,10-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 6-deoxyjacareubin
• Synonyms: 6-Deoxyjacareubin

Database IDs

• CAS Number: 16265-56-8

CALCULATED PROPERTIES

• Acid pKa: 7.7238307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9005637
• LogD (pH = 7.4): 3.7226224
• Log P: 3.903133
• Molar Refractivity: 85.1715 cm^3
• Polarizability: 32.19105 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder