Mrv2104 06072104332D          

 15 17  0  0  1  0            999 V2000
    4.9766    2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1851    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5007    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    2.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001831

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-9-5-4-6-12-13(15-12)7-11-10(9)8-14(11,2)3/h10-13H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m1/s1

> <INCHI_KEY>
NQJVTGDTHKEOMZ-OKZRHMCRSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.271322283010888e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77489572831788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S)-12,12-dimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecane

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.3379512150000004

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2026408802717174

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
61.5747

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-12,12-dimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecane

> <JCHEM_VEBER_RULE>
1

$$$$