(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 hexanoate

• ChemBase ID: 202392
• Molecular Formular: C21H28O5
• Molecular Mass: 360.44402
• Monoisotopic Mass: 360.193674
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)CCCCC)C
• Canonical SMILES: CCCCCC(=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/C21H28O5/c1-5-6-7-8-16(23)25-15-10-12(3)17-14(22)9-11(2)18(17)20-19(15)13(4)21(24)26-20/h9,13,15,18-20H,5-8,10H2,1-4H3/t13-,15-,18-,19+,20+/m0/s1
• InChIKey: SXRCHGAIVHKOIV-IRYBIPSUSA-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 hexanoate
• 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 hexanoate

Database IDs

• PubChem SID: 164258302
• PubChem CID: 11875623

CALCULATED PROPERTIES

• Acid pKa: 15.01836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5967426
• LogD (pH = 7.4): 3.5967426
• Log P: 3.5967426
• Molar Refractivity: 97.8684 cm^3
• Polarizability: 38.35813 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds