(3R,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

• ChemBase ID: 206603
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: [C@@H]12[C@H]3OC(=O)[C@@H]([C@@H]3CCC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C
• InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1
• InChIKey: BJPSSVHNEGMBDQ-OAACRXHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
• IUPAC Traditional name: achillin

Database IDs

• PubChem SID: 164262513
• PubChem CID: 442139

CALCULATED PROPERTIES

• Acid pKa: 15.413396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4665372
• LogD (pH = 7.4): 2.4665372
• Log P: 2.4665372
• Molar Refractivity: 68.7163 cm^3
• Polarizability: 26.52878 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds