Mrv0541 05061312182D
22 23 0 0 0 0 999 V2000
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 3.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 4.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 7 1 0 0 0 0
11 3 1 0 0 0 0
11 5 1 0 0 0 0
12 4 1 0 0 0 0
13 8 1 0 0 0 0
13 9 2 0 0 0 0
14 6 1 0 0 0 0
14 13 1 0 0 0 0
15 7 1 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 12 2 0 0 0 0
19 15 2 0 0 0 0
20 8 1 0 0 0 0
20 12 1 0 0 0 0
21 9 1 0 0 0 0
21 17 1 0 0 0 0
22 15 1 0 0 0 0
22 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020836
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3
> <INCHI_KEY>
XXZPXRQPWFAXCK-UHFFFAOYSA-N
> <FORMULA>
C17H26O5
> <MOLECULAR_WEIGHT>
310.3853
> <EXACT_MASS>
310.178023942
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.41676490816586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
> <ALOGPS_LOGP>
3.08
> <JCHEM_LOGP>
2.7051382623333327
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.887790663198998
> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001
> <JCHEM_REFRACTIVITY>
80.8365
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020836
> <GENERIC_NAME>
Valdiate
$$$$