(1R)-4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

• ChemBase ID: 129330
• Molecular Formular: C40H56O
• Molecular Mass: 552.87204
• Monoisotopic Mass: 552.43311641
• SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
• Canonical SMILES: O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C
• InChI: InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/t38-/m1/s1
• InChIKey: ABTRFGSPYXCGMR-KXQOOQHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
• IUPAC Traditional name: (1R)-4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
• Synonyms: ?(3R)-beta, psi-Caroten-3-ol; ?Natural yellow 27; ?E161d; Rubixanthin

Database IDs

• CAS Number: 3763-55-1
• PubChem SID: 162223624
• PubChem CID: 5281252
• Wikipedia Title: Rubixanthin

CALCULATED PROPERTIES

• Acid pKa: 18.907213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 10.141238
• LogD (pH = 7.4): 10.141238
• Log P: 10.141238
• Molar Refractivity: 196.3784 cm^3
• Polarizability: 71.683105 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Red-orange crystals
• Melting Point: 160 °C