Mrv2104 06072104183D          

 13 13  0  0  0  0            999 V2000
    3.3869   -1.6835   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.3537   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.3496    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.6190   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.9225   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -1.6351   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.1563    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.0809    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.0879    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4270   -0.2945   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6144    0.4339    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6915    0.8915    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.2989   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000057

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)(O)[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-DUJBIPCPNA-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>
21.237663367336566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$