(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-bromobenzoate

• ChemBase ID: 187979
• Molecular Formular: C22H21BrO5
• Molecular Mass: 445.30314
• Monoisotopic Mass: 444.05723577
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)c3c(Br)cccc3)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@H](CC(=C1[C@@H]2C(=CC1=O)C)C)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C22H21BrO5/c1-10-8-15(24)17-11(2)9-16(19-12(3)21(25)28-20(19)18(10)17)27-22(26)13-6-4-5-7-14(13)23/h4-8,12,16,18-20H,9H2,1-3H3/t12-,16-,18-,19+,20+/m0/s1
• InChIKey: NLMRMQSEMQXYRV-DJKGFLTMSA-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-bromobenzoate
• 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-bromobenzoate

Database IDs

• PubChem SID: 164243889
• PubChem CID: 16396931

CALCULATED PROPERTIES

• Acid pKa: 15.018203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.385428
• LogD (pH = 7.4): 4.385428
• Log P: 4.385428
• Molar Refractivity: 107.7318 cm^3
• Polarizability: 41.522617 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