Mrv2104 06072104332D          

 17 19  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    1.4084    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
    2.3391   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -0.7693    0.0000 O   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  1  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
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001832

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O3/c1-13(2)7-10-9(13)6-12-11(17-12)4-3-5-14(10,16)8-15/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11?,12?,14?/m1/s1

> <INCHI_KEY>
LVKFBAVJVWAIRV-YEZRFSPISA-N

> <FORMULA>
C14H24O3

> <MOLECULAR_WEIGHT>
240.343

> <EXACT_MASS>
240.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0908893357809347e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.128239091512647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.3234798343333325

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.311513719550826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69240939613479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0755447624480956

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
65.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$