3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

• ChemBase ID: 127489
• Molecular Formular: C42H58O6
• Molecular Mass: 658.90632
• Monoisotopic Mass: 658.42333958
• SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CC12C(CC(CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)CC12OC2(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)CC(CC1(C)O)OC(=O)C)\C
• InChI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3
• InChIKey: SJWWTRQNNRNTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate
• IUPAC Traditional name: 3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate
• Synonyms: Fucoxanthin

Database IDs

• CAS Number: 3351-86-8
• PubChem SID: 162221808
• PubChem CID: 5281239; 5364094
• Chemspider ID: 21864745
• Wikipedia Title: Fucoxanthin

CALCULATED PROPERTIES

• Acid pKa: 14.033714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.8277016
• LogD (pH = 7.4): 6.8277016
• Log P: 6.8277016
• Molar Refractivity: 202.7592 cm^3
• Polarizability: 76.20058 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false