4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

• ChemBase ID: 128009
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
• Canonical SMILES: OCC1=CC(=O)C2=C(C)CC(C3C(C12)OC(=O)C3=C)O
• InChI: InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3
• InChIKey: VJQAFLAZRVKAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
• IUPAC Traditional name: lactucin
• Synonyms: Lactucin

Database IDs

• CAS Number: 1891-29-8
• PubChem SID: 162222325
• PubChem CID: 3756497; 821383
• KEGG ID: C09489
• Wikipedia Title: Lactucin

CALCULATED PROPERTIES

• Acid pKa: 13.003862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.017741133
• LogD (pH = 7.4): -0.017742196
• Log P: -0.01774112
• Molar Refractivity: 71.8651 cm^3
• Polarizability: 27.57989 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystalline solid