Mrv0541 05061311572D          

 28 28  0  0  0  0            999 V2000
   -4.3650    6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   10.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    7.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    8.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    9.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   10.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026447

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3

> <INCHI_KEY>
QCJKXQWAFFZFLJ-UHFFFAOYSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.5018

> <EXACT_MASS>
394.23553882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45327191041353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.208462419666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588966101956532

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
107.03299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methylgingediacetate

> <CAS>
143519-18-0

> <SYNONYMS>
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate

$$$$