IUPAC name
(1R,2S,4S)-rel-1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
SMILES
CC(C)[C@@]12CC[C@@](C)([C@@H](C1)OCc1ccccc1C)O2.CC(C)[C@]12CC[C@](C)([C@H](C1)OCc1ccccc1C)O2
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
cinmethylin
IUPAC name
(1R,2S,4S)-rel-1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
SMILES
CC(C)[C@@]12CC[C@@](C)([C@@H](C1)OCc1ccccc1C)O2.CC(C)[C@]12CC[C@](C)([C@H](C1)OCc1ccccc1C)O2
INCHI
InChI=1S/2C18H26O2/c2*1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h2*5-8,13,16H,9-12H2,1-4H3/t2*16-,17+,18-/m10/s1
FORMULA
C18H26O2
Common name
cinmethylin
IUPAC name
(1R,2S,4S)-rel-1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
Molecular weight
274.398
clogP
4.740
clogS
-4.681
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
18.46
Number of Rings
3
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF01436 | o-xylene |
|
c1c(c(ccc1)C)C | 0.0034 |
| FDBF02662 | o-tolylmethanol |
|
C(c1c(cccc1)C)O | 0.0007 |
| FDBF05890 | (1R,4S,5R)-4-methyl-7-oxabicyclo[2.2.1]heptan-5-ol |
|
O[C@@H]1C[C@H]2CC[C@@]1(O2)C | 0.0003 |
| FDBF05892 | (1R,4S,5R)-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-5-ol |
|
O[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(O2)C | 0.0003 |
| FDBF05893 | (1R,4S,5R)-5-methoxy-4-methyl-7-oxabicyclo[2.2.1]heptane |
|
O(C)[C@@H]1C[C@H]2CC[C@@]1(O2)C | 0.0003 |
| FDBF05895 | (1R,4S,5R)-5-methoxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane |
|
O(C)[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(O2)C | 0.0003 |
| FDBF05896 | 4-methyl-7-oxabicyclo[2.2.1]heptane |
|
[C@H]12CC[C@](CC1)(O2)C | 0.0003 |
9 ,
1
