IUPAC name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILES
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
Compound class
Dietary Supplements; Micronutrients; Supplements;
Therapeutic area
Xanthophylls are taken for nutritional supplementation, and also for treating dietary shortage or imbalance.
Common name
Xanthophyll
IUPAC name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILES
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
INCHI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
FORMULA
C40H56O2
Common name
Xanthophyll
IUPAC name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol
Molecular weight
568.871
clogP
10.505
clogS
-5.491
HBond Acceptor
2
HBond Donor
2
Total Polar Surface Area
40.46
Number of Rings
2
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00092 | (1S)-3,5,5-trimethylcyclohex-2-en-1-ol |
|
C1(CC(=CC(C1)O)C)(C)C | 0.0003 |
