1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol

• ChemBase ID: 126941
• Molecular Formular: C40H54O3
• Molecular Mass: 582.85496
• Monoisotopic Mass: 582.40729559
• SMILES: CC12CC(O)(O)CC(C)(C)C1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)CCCC1(C)C)/C)/C)O2
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C12OC2(C)CC(CC1(C)C)(O)O)\C
• InChI: InChI=1S/C40H54O3/c1-30(18-13-20-32(3)23-24-35-34(5)22-15-26-36(35,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-37(8,9)28-39(41,42)29-38(40,10)43-40/h11-14,16-21,25,27,41-42H,15,22,26,28-29H2,1-10H3
• InChIKey: CQEFYCLCHZUMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol
• IUPAC Traditional name: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol
• Synonyms: Diadinoxanthin

Database IDs

• CAS Number: 18457-54-0
• PubChem SID: 162221267
• PubChem CID: 6449888; 20055174
• Chemspider ID: 16736328
• Wikipedia Title: Diadinoxanthin

CALCULATED PROPERTIES

• Acid pKa: 11.917897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.929358
• LogD (pH = 7.4): 8.929344
• Log P: 8.929358
• Molar Refractivity: 191.3783 cm^3
• Polarizability: 70.973755 Å^3
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false