(1R,3S)-3-hydroxy-4-{18-[(1R,4S,6S)-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}-3,5,5-trimethylcyclohexyl acetate

• ChemBase ID: 127113
• Molecular Formular: C42H58O5
• Molecular Mass: 642.90692
• Monoisotopic Mass: 642.42842496
• SMILES: C[C@@]12O[C@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@@H](OC(=O)C)C[C@]1(C)O)/C)/C)C(C)(C)C[C@H](O)C2
• 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=C1C(C)(C)C[C@H](C[C@]1(C)O)OC(=O)C)\C
• InChI: InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3/t23?,35-,36+,40-,41-,42+/m0/s1
• InChIKey: PVNVIBOWBAPFOE-UWMBSSPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-hydroxy-4-{18-[(1R,4S,6S)-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}-3,5,5-trimethylcyclohexyl acetate
• IUPAC Traditional name: (1R,3S)-3-hydroxy-4-{18-[(1R,4S,6S)-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}-3,5,5-trimethylcyclohexyl acetate
• Synonyms: Dinoxanthin

Database IDs

• CAS Number: 54369-12-9
• PubChem SID: 162221436
• PubChem CID: 16061289; 71308184
• Chemspider ID: 4947063
• Wikipedia Title: Dinoxanthin

CALCULATED PROPERTIES

• Acid pKa: 14.03772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.1330633
• LogD (pH = 7.4): 7.1330633
• Log P: 7.1330633
• Molar Refractivity: 203.1826 cm^3
• Polarizability: 75.91329 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false