Mrv2104 06072104183D          

 11 11  0  0  0  0            999 V2000
    2.7270    1.7451   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.8862    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.1156    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.2916    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.7935   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.5773    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3727   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.0872    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.3253   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222    0.1363   -0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0198    0.6463    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
 10  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000059

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/s2

> <INCHI_KEY>
XIGFNCYVSHOLIF-NLJMKPLXNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.718702258386873e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.103468871561475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.636318628333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242702514205473

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$