(1R,2R,4S,7R,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

• ChemBase ID: 304879
• Molecular Formular: C26H30O7
• Molecular Mass: 454.5122
• Monoisotopic Mass: 454.1991533
• SMILES: [C@@]12([C@@H](CC(=O)[C@@]3([C@@H]1CC[C@@]1([C@@]43[C@@H](C(=O)O[C@H]1c1cocc1)O4)C)C)C(OC(=O)C=C2)(C)C)C
• Canonical SMILES: O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C
• InChI: InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
• InChIKey: MAYJEFRPIKEYBL-OASIGRBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,7R,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^2,^4.0^2,^8.0^1^2,^1^8]icos-13-ene-5,15,20-trione
• IUPAC Traditional name: obacunone
• Synonyms: Obacunone

Database IDs

• CAS Number: 751-03-1

CALCULATED PROPERTIES

• Acid pKa: 17.92374
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8823192
• LogD (pH = 7.4): 3.8823192
• Log P: 3.8823192
• Molar Refractivity: 116.1864 cm^3
• Polarizability: 46.186443 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5