(3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305768
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c1c(cc2c(c1O)C(=O)C[C@]([C@@H]2C(=O)C)(C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)[C@@H](C(=O)C)[C@@](CC2=O)(C)O
• InChI: InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13+/m1/s1
• InChIKey: QDNOAZOXGLUUEB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
• Synonyms: 4-(cis)-Acetyl-3,6,8-trihydroxy-3- methyldihydronaphthalenone

Database IDs

• CAS Number: 263368-92-9

CALCULATED PROPERTIES

• Acid pKa: 7.7315655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0795141
• LogD (pH = 7.4): 0.9158563
• Log P: 1.0820371
• Molar Refractivity: 64.0792 cm^3
• Polarizability: 24.51128 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder