(1R,3S,6S)-6-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 125880
• Molecular Formular: C40H56O3
• Molecular Mass: 584.87084
• Monoisotopic Mass: 584.42294565
• SMILES: O[C@H]1CC(C(=C(C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@]12O[C@@]1(C[C@@H](O)CC2(C)C)C)\C)\C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(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/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/t34-,35+,39-,40+/m1/s1
• InChIKey: OFNSUWBAQRCHAV-MFKHVKNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,6S)-6-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1R,3S,6S)-6-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• Synonyms: Antheraxanthin

Database IDs

• CAS Number: 640-03-9
• PubChem SID: 162220225
• PubChem CID: 5281223
• Chemspider ID: 4444635
• Wikipedia Title: Antheraxanthin

CALCULATED PROPERTIES

• Acid pKa: 15.139684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.8040524
• LogD (pH = 7.4): 7.8040524
• Log P: 7.8040524
• Molar Refractivity: 193.6389 cm^3
• Polarizability: 71.84703 Å^3
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow solid