(3R,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 (2Z)-2-methylbut-2-enoate

• ChemBase ID: 207215
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: [C@@H]12[C@H]3OC(=O)[C@@H]([C@@H]3[C@@H](OC(=O)/C(=C\C)/C)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: C/C=C(\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)/C
• InChI: InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6-/t12-,14+,16+,17-,18-/m1/s1
• InChIKey: KRHKMQZMQZFVBI-GXRFSXRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263125
• PubChem CID: 11876173

CALCULATED PROPERTIES

• Acid pKa: 15.018205
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3343127
• LogD (pH = 7.4): 3.3343124
• Log P: 3.3343127
• Molar Refractivity: 94.1168 cm^3
• Polarizability: 36.276577 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds