(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2,2-dichloropropanoate

• ChemBase ID: 202232
• Molecular Formular: C18H20Cl2O5
• Molecular Mass: 387.2544
• Monoisotopic Mass: 386.0687791
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(Cl)(Cl)C)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@@H](OC(=O)C(Cl)(Cl)C)CC(=C1[C@@H]2C(=CC1=O)C)C
• InChI: InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3/t9-,11-,13-,14+,15+/m0/s1
• InChIKey: QDLWVCARPPNRNL-RDEFGAFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2,2-dichloropropanoate
• IUPAC Traditional name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2,2-dichloropropanoate

Database IDs

• PubChem SID: 164258142
• PubChem CID: 11875505

CALCULATED PROPERTIES

• Acid pKa: 15.018337
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.320986
• LogD (pH = 7.4): 3.320986
• Log P: 3.320986
• Molar Refractivity: 94.4178 cm^3
• Polarizability: 36.631718 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds