Mrv1652307301920022D
25 25 0 0 0 0 999 V2000
0.8250 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 6.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
15 7 1 0 0 0 0
15 8 1 0 0 0 0
15 11 2 0 0 0 0
16 6 1 0 0 0 0
16 12 1 0 0 0 0
17 9 1 0 0 0 0
17 12 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
19 18 2 0 0 0 0
20 13 2 0 0 0 0
21 14 2 0 0 0 0
22 18 1 0 0 0 0
23 4 1 0 0 0 0
23 19 1 0 0 0 0
24 13 1 0 0 0 0
24 16 1 0 0 0 0
25 14 1 0 0 0 0
25 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007712
> <DATABASE_NAME>
foodb
> <SMILES>
CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3
> <INCHI_KEY>
AUBPDZJRJKZQEX-UHFFFAOYSA-N
> <FORMULA>
C19H28O6
> <MOLECULAR_WEIGHT>
352.422
> <EXACT_MASS>
352.188588628
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
38.30715728068877
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate
> <JCHEM_LOGP>
3.1734310336666676
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94617268305892
> <JCHEM_PKA_STRONGEST_BASIC>
-4.885425717124689
> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002
> <JCHEM_REFRACTIVITY>
93.34869999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007712
> <GENERIC_NAME>
1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane
$$$$