2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

• ChemBase ID: 305509
• Molecular Formular: C21H24O8
• Molecular Mass: 404.41046
• Monoisotopic Mass: 404.14711773
• SMILES: C1(=C(C(C(=C(C1=O)C(=O)C)O)(C)C)O)CC1=C(C(C(=C(C1=O)C(=O)C)O)(C)C)O
• Canonical SMILES: CC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C
• InChI: InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h26-29H,7H2,1-6H3
• InChIKey: ZNHQGDRCJLCCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
• Synonyms: Albaspidin AA

Database IDs

• CAS Number: 3570-40-9

CALCULATED PROPERTIES

• Acid pKa: 3.179921
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.0194151
• LogD (pH = 7.4): -8.359314
• Log P: 1.174971
• Molar Refractivity: 108.0464 cm^3
• Polarizability: 39.864994 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder