12-(butan-2-yl)-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one

• ChemBase ID: 126135
• Molecular Formular: C21H34O5
• Molecular Mass: 366.49166
• Monoisotopic Mass: 366.24062419
• SMILES: OC12C(O)(C)C(C(C)CC)C(C)(C(=O)/C/1=C\O)C1C2CC(O)(C)CC1C
• Canonical SMILES: CCC(C1C2(C)C3C(C)CC(CC3C(C1(C)O)(/C(=C/O)/C2=O)O)(C)O)C
• InChI: InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3
• InChIKey: FHJXKTOXQHRDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(butan-2-yl)-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.0^2,^7]dodecan-9-one
• IUPAC Traditional name: 1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyl-12-(sec-butyl)tricyclo[6.2.2.0^2,^7]dodecan-9-one
• Synonyms: Betaenone A

Database IDs

• CAS Number: 85269-22-3
• PubChem SID: 162220476
• PubChem CID: 5478031
• Chemspider ID: 4585641
• Wikipedia Title: Betaenone_A

CALCULATED PROPERTIES

• Acid pKa: 8.397373
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1166167
• LogD (pH = 7.4): 2.075547
• Log P: 2.1171663
• Molar Refractivity: 99.4512 cm^3
• Polarizability: 39.54806 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true