(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

• ChemBase ID: 165693
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: C1C=CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C)C
• Canonical SMILES: CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C)\C
• InChI: InChI=1S/C22H30O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7-14H,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
• InChIKey: FKPNTWPSTBQDNM-QHLGVNSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
• IUPAC Traditional name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
• Synonyms: 3,4-Didehydroretinol Acetate; Dehydroretinyl Acetate; 3-Dehydro Retinol Acetate

Database IDs

• CAS Number: 20008-04-2
• PubChem SID: 162259826
• PubChem CID: 6441422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.773297
• LogD (pH = 7.4): 4.773297
• Log P: 4.773297
• Molar Refractivity: 108.1915 cm^3
• Polarizability: 39.897583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230110

3-Dehydro Retinol Acetate is the acetate ester of 3-Dehydroretinol (D230100) used as index of Vitamin A status.

REFERENCES

• Tanumihardjo, S.A., et al.: Int. J. Vitamin Nutrition Res., 57, 127 (1987)