Mrv2104 06072104322D          

 12 13  0  0  0  0            999 V2000
    0.9475    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001794

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(C)CCC1CC2O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
YVCUGZBVCHODNB-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0275273064881319e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.245351226179825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.273515999333333

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.987956881718418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.241467659936364

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.2224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$