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

• ChemBase ID: 304357
• Molecular Formular: C22H30O5
• Molecular Mass: 374.4706
• Monoisotopic Mass: 374.20932406
• 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)O)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1CCC([C@@H]2[C@]1(C)C(=O)CC[C@H]1C=C([C@@H](C2)O)C(=O)C1=C)(C)C
• InChI: InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16-,17-,19-,22-/m1/s1
• InChIKey: NUUWPMNNBHROPI-ASAQZKIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885315-96-8

CALCULATED PROPERTIES

• Acid pKa: 14.394899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1332266
• LogD (pH = 7.4): 3.1332266
• Log P: 3.1332266
• Molar Refractivity: 102.0976 cm^3
• Polarizability: 40.123962 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0