Tetrahydrofuran (trans-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-)
  Mrv2104 06072104182D          
  Mrv0541 01091315512D          
 14 14  0  0  0  0            999 V2000
   -3.2367    3.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5693    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9041    3.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    1.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    2.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  1  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000060

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(C)(C)[C@]1(C)CC[C@](C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11+/s2

> <INCHI_KEY>
SUOCCLKULOHEBG-WIBLRKLZNA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.745720281944583e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
21.267649369536123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.9493338826666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11056276900613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1878398448367196

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.6823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$