6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

• ChemBase ID: 128574
• Molecular Formular: C40H56O4
• Molecular Mass: 600.87024
• Monoisotopic Mass: 600.41786027
• SMILES: C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)CC(O)CC1(O)C)/C)/C=C/C12C(O1)(C)CC(O)CC2(C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)CC(CC1(C)O)O)/C)/C)/C=C/C=C(\C=C\C12OC2(C)CC(CC1(C)C)O)/C
• InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-
• InChIKey: PGYAYSRVSAJXTE-NXBQOJNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• IUPAC Traditional name: 6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• Synonyms: Foliaxanthin; Neoxanthine; Neoxanthin

Database IDs

• CAS Number: 14660-91-4
• PubChem SID: 162222881
• PubChem CID: 52948899; 5281247
• Chemspider ID: 4444659
• Wikipedia Title: Neoxanthin

CALCULATED PROPERTIES

• Acid pKa: 14.005125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.691938
• LogD (pH = 7.4): 6.691938
• Log P: 6.691938
• Molar Refractivity: 194.0311 cm^3
• Polarizability: 72.10782 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false