(3S,3aS,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 benzenesulfonate

• ChemBase ID: 185702
• Molecular Formular: C21H22O6S
• Molecular Mass: 402.46078
• Monoisotopic Mass: 402.11370942
• SMILES: S(=O)(=O)(O[C@@H]1[C@@H]2[C@@H]([C@@H]3C(=C(C1)C)C(=O)C=C3C)OC(=O)[C@H]2C)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@H](CC(=C1[C@@H]2C(=CC1=O)C)C)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H22O6S/c1-11-9-15(22)17-12(2)10-16(19-13(3)21(23)26-20(19)18(11)17)27-28(24,25)14-7-5-4-6-8-14/h4-9,13,16,18-20H,10H2,1-3H3/t13-,16-,18-,19+,20+/m0/s1
• InChIKey: JNNHWIKHVVSJOP-KSYRLKCISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241612
• PubChem CID: 11873115

CALCULATED PROPERTIES

• Acid pKa: 15.0025215
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1720657
• LogD (pH = 7.4): 3.1720657
• Log P: 3.1720657
• Molar Refractivity: 103.1885 cm^3
• Polarizability: 40.98812 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds