(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-bromobutanoate

• ChemBase ID: 203752
• Molecular Formular: C19H23BrO5
• Molecular Mass: 411.28692
• Monoisotopic Mass: 410.07288584
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(Br)CC)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: CCC(C(=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)Br
• InChI: InChI=1S/C19H23BrO5/c1-5-11(20)19(23)24-13-7-9(3)14-12(21)6-8(2)15(14)17-16(13)10(4)18(22)25-17/h6,10-11,13,15-17H,5,7H2,1-4H3/t10-,11?,13-,15-,16+,17+/m0/s1
• InChIKey: PWDJYIKQWNCPJP-HIXQLWLASA-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-bromobutanoate
• 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-bromobutanoate

Database IDs

• PubChem SID: 164259662
• PubChem CID: 16400911

CALCULATED PROPERTIES

• Acid pKa: 15.018352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3766265
• LogD (pH = 7.4): 3.3766265
• Log P: 3.3766265
• Molar Refractivity: 96.1931 cm^3
• Polarizability: 37.45763 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds