(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-chloroacetate

• ChemBase ID: 188032
• Molecular Formular: C17H19ClO5
• Molecular Mass: 338.78276
• Monoisotopic Mass: 338.09210139
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)CCl)C
• Canonical SMILES: ClCC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C17H19ClO5/c1-7-4-10(19)13-8(2)5-11(22-12(20)6-18)15-9(3)17(21)23-16(15)14(7)13/h4,9,11,14-16H,5-6H2,1-3H3/t9-,11-,14-,15+,16+/m0/s1
• InChIKey: NWASYGSCEIZROR-ZUCUXRGCSA-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-chloroacetate
• 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-chloroacetate

Database IDs

• PubChem SID: 164243942
• PubChem CID: 11873620

CALCULATED PROPERTIES

• Acid pKa: 15.018352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0998445
• LogD (pH = 7.4): 2.0998445
• Log P: 2.0998445
• Molar Refractivity: 84.1917 cm^3
• Polarizability: 32.89901 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