Mrv0541 02241209082D
21 21 0 0 0 0 999 V2000
-2.4361 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 1.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 0.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 -0.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 0.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 -1.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 1.6207 0.0000 C 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
1 4 1 0 0 0 0
1 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
2 12 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
4 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020215
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3
> <INCHI_KEY>
TYDSJOYVIREIOH-UHFFFAOYSA-N
> <FORMULA>
C14H22O7
> <MOLECULAR_WEIGHT>
302.3203
> <EXACT_MASS>
302.136553058
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
31.546239500868055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
1.5662113533333333
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.355692518386547
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047321359846931
> <JCHEM_PKA_STRONGEST_BASIC>
-4.527418948345804
> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002
> <JCHEM_REFRACTIVITY>
70.75530000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020215
> <GENERIC_NAME>
Garcinia lactone dibutyl ester
$$$$