Mrv0541 04251300592D          

 20 22  0  0  1  0            999 V2000
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3810

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1

> <INCHI_KEY>
QMTNOLKHSWIQBE-FGTMMUONSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.633831941578094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.237650463666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9114233934769342

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.42980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-4-isopropyl-1-methyl-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3810

> <NAME>
Cinmethylin

> <CAS>
87818-31-3

> <SYNONYMS>
(±)-2-Exo-(2-methylbenzyloxy)-1-methyl-4-isopropyl-7-oxabicyclo-[2.2.1]heptane; 1-methyl-2-[(2-methylbenzyl)oxy]-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane; 1-methyl-4-(methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane; 4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane; Argold; Cinch; Exo-(±)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane

> <TYPES>
Organic Compound; Pesticide; Ether; Herbicide; Synthetic Compound

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