Mrv2104 06072104322D          

 13 14  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001798

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)(O)C12CCC(C)(CC1O)O2

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)6-7(10)11/h7,11-12H,4-6H2,1-3H3

> <INCHI_KEY>
KWUCVCDZTRQQPX-UHFFFAOYNA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2523040005519307e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
20.4081883058494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxypropan-2-yl)-4-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.11937595833333314

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.326510885608664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.603509792600324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.226407807790413

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
48.62989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxypropan-2-yl)-4-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$