5,8-bis(acetyloxy)-3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate

• ChemBase ID: 181634
• Molecular Formular: C16H12O9
• Molecular Mass: 348.26108
• Monoisotopic Mass: 348.04813196
• SMILES: C1(=C(C(=O)c2c(C1=O)c(OC(=O)C)ccc2OC(=O)C)O)OC(=O)C
• Canonical SMILES: CC(=O)OC1=C(O)C(=O)c2c(C1=O)c(ccc2OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H12O9/c1-6(17)23-9-4-5-10(24-7(2)18)12-11(9)13(20)15(22)16(14(12)21)25-8(3)19/h4-5,22H,1-3H3
• InChIKey: MCWJEWIVHQGAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-bis(acetyloxy)-3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
• IUPAC Traditional name: 5,8-bis(acetyloxy)-3-hydroxy-1,4-dioxonaphthalen-2-yl acetate

Database IDs

• PubChem SID: 164237544
• PubChem CID: 3269489

CALCULATED PROPERTIES

• Acid pKa: 6.3664956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47300595
• LogD (pH = 7.4): -1.4882212
• Log P: -0.41764918
• Molar Refractivity: 81.5343 cm^3
• Polarizability: 31.025707 Å^3
• Polar Surface Area: 133.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds