Mrv0541 02241215112D
19 20 0 0 0 0 999 V2000
-1.8170 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 7 1 0 0 0 0
7 11 1 0 0 0 0
11 12 2 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
4 17 2 0 0 0 0
2 18 1 0 0 0 0
1 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB008664
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC(=O)C2(CC1=O)OC(CC2C=C)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-5-10-7-13(14(3,4)18)19-15(10)8-11(16)9(2)6-12(15)17/h5-6,10,13,18H,1,7-8H2,2-4H3
> <INCHI_KEY>
MATQAMIEUDKYBO-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
28.171474239373243
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
2.0441893616666675
> <ALOGPS_LOGS>
-2.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.239447199636405
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.26643065566726
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0948634970024917
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
72.04719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008664
> <GENERIC_NAME>
Heliespirone A
$$$$