Mrv2104 06072104192D          

 11 11  0  0  0  0            999 V2000
    2.4398   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0399    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3183    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  1  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  6  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000082

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1CCO[C@H](C1)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/s2

> <INCHI_KEY>
CZCBTSFUTPZVKJ-NLJMKPLXNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.728334067719055e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98682098301424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.6829478226666668

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172092453567934

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.49150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-rose oxide

> <JCHEM_VEBER_RULE>
1

$$$$