8-hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracen-1-yl acetate

• ChemBase ID: 135479
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: CC(=O)OC1C=CCC2C1C(=O)c1c(cccc1O)C2=O
• Canonical SMILES: CC(=O)OC1C=CCC2C1C(=O)c1c(C2=O)cccc1O
• InChI: InChI=1S/C16H14O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,18H,5H2,1H3
• InChIKey: BPPAROUEECPSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracen-1-yl acetate
• IUPAC Traditional name: 8-hydroxy-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-1-yl acetate
• Synonyms: 1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydroanthraquinone; 1-乙酰氧基-8-羟基-1,4,4a,9a-四氢蒽醌

Database IDs

• CAS Number: 86668-63-5
• MDL Number: MFCD00010793
• PubChem SID: 162229753; 24857447
• PubChem CID: 273385

CALCULATED PROPERTIES

• Acid pKa: 9.41575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9988158
• LogD (pH = 7.4): 1.9947329
• Log P: 1.9988681
• Molar Refractivity: 75.2725 cm^3
• Polarizability: 28.568045 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H14O5