(1R)-4-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol

• ChemBase ID: 126946
• Molecular Formular: C40H54O2
• Molecular Mass: 566.85556
• Monoisotopic Mass: 566.41238097
• SMILES: O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C)C[C@@H](O)CC2(C)C)\C)\C)/C)/C)C(C)(C)C1)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
• InChI: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/t35-,36-/m1/s1
• InChIKey: HNYJHQMUSVNWPV-LQFQNGICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
• IUPAC Traditional name: (1R)-4-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
• Synonyms: Diatoxanthin

Database IDs

• CAS Number: 31063-73-7
• PubChem SID: 162221272
• PubChem CID: 6440986
• Chemspider ID: 4945217
• Wikipedia Title: Diatoxanthin

CALCULATED PROPERTIES

• Acid pKa: 18.722742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.297272
• LogD (pH = 7.4): 8.297273
• Log P: 8.297273
• Molar Refractivity: 193.1956 cm^3
• Polarizability: 70.837685 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow solid
• Boiling Point: 708.3°C
• Density: 1.02 g/mL