(2R,4R,8R,9S,13R)-8-(acetyloxy)-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.04,9]hexadec-1(16)-en-2-yl acetate

• ChemBase ID: 304370
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: C1CC([C@@H]2[C@@]([C@@H]1OC(=O)C)(C(=O)CC[C@@H]1C(=C)C(=O)C(=C1)[C@@H](C2)OC(=O)C)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H]([C@@]2(C)C(=O)CC[C@H]2C=C1C(=O)C2=C)OC(=O)C
• InChI: InChI=1S/C24H32O6/c1-13-16-7-8-20(27)24(6)19(23(4,5)10-9-21(24)30-15(3)26)12-18(29-14(2)25)17(11-16)22(13)28/h11,16,18-19,21H,1,7-10,12H2,2-6H3/t16-,18-,19-,21-,24-/m1/s1
• InChIKey: FJZYKHJRASVVMY-KXWXAMNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,8R,9S,13R)-8-(acetyloxy)-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.0^4,^9]hexadec-1(16)-en-2-yl acetate
• IUPAC Traditional name: (2R,4R,8R,9S,13R)-8-(acetyloxy)-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.0^4,^9]hexadec-1(16)-en-2-yl acetate
• Synonyms: Kongensin A acetate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 19.26014
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.574352
• LogD (pH = 7.4): 3.574352
• Log P: 3.574352
• Molar Refractivity: 111.2491 cm^3
• Polarizability: 43.966866 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.0