(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

• ChemBase ID: 184439
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: C12[C@H]3OC(=O)[C@H](C3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC(=C2C([C@@H]3C1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14?,15?,16+/m0/s1
• InChIKey: QONYNSMAVSRIRD-JAVLVXBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240349
• PubChem CID: 399747

CALCULATED PROPERTIES

• Acid pKa: 15.018363
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5625007
• LogD (pH = 7.4): 1.5625007
• Log P: 1.5625007
• Molar Refractivity: 79.4385 cm^3
• Polarizability: 31.019188 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds