(3R)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione

• ChemBase ID: 170911
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)ccc2c1CC[C@H](C2)C)O
• Canonical SMILES: C[C@@H]1CCc2c(C1)ccc1c2C(=O)c2cccc(c2C1=O)O
• InChI: InChI=1S/C19H16O3/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20)17(13)19(14)22/h2-4,6,8,10,20H,5,7,9H2,1H3/t10-/m1/s1
• InChIKey: GEHDQJGXSHLDCP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione
• IUPAC Traditional name: (3R)-8-hydroxy-3-methyl-1,2,3,4-tetrahydrotetraphene-7,12-dione
• Synonyms: (R)-1,2,3,4-Tetrahydro-8-hydroxy-3-methyltetraphene-7,12-dione; (R)-8-Hydroxy-3-methyl-1,2,3,4-tetrahydrobenz[a]anthracene-7,12-dione

Database IDs

• CAS Number: 681001-30-9
• PubChem SID: 164226821
• PubChem CID: 11231645

CALCULATED PROPERTIES

• Acid pKa: 9.429683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0043635
• LogD (pH = 7.4): 5.0004086
• Log P: 5.004414
• Molar Refractivity: 85.1627 cm^3
• Polarizability: 32.23108 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 140-150°C

Safety Information

• Storage Condition: Refrigerator