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>
FDB020347
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB020347
> <GENERIC_NAME>
3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
$$$$