Tetrahydrofuran (cis-5-isopropenyl-2-methyl-2-vinyl-)
  Mrv2104 06072104182D          
  Mrv0541 01091315332D          
 12 12  0  0  0  0            999 V2000
   -0.6591    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9940    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    1.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8338   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  1  0  0  0
  9 11  2  0  0  0  0
  3 12  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000056

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C11H18O/c1-6-10(4)7-8-11(5,12-10)9(2)3/h6H,1-2,7-8H2,3-5H3/t10-,11-/s2

> <INCHI_KEY>
WHAUGOYPBNDJOT-DUJBIPCPNA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.4628861632370056e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
19.730934952934597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.9168952966666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2625778493078865

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.7777

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane

> <JCHEM_VEBER_RULE>
1

$$$$