Mrv0541 05061311172D          

 18 19  0  0  0  0            999 V2000
    1.9780    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    1.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    2.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    3.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032965

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC(O)C(C)(C)OC2=C1C=C(O)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-5-6-14(17)15(3,4)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3

> <INCHI_KEY>
FWVBSUZWRAYTJB-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.234761718792697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine-3,8-diol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.3082923016666665

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99321852918083

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.329838378054887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23920749501721

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
71.623

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliannuol A

> <CAS>
148054-17-5

$$$$