Mrv1533004191523062D
14 15 0 0 0 0 999 V2000
5.1729 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 0.8250 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
2 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
6 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007282
> <DATABASE_NAME>
MIME
> <SMILES>
CC1CC(O)C2OC(CC(=O)O1)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-6-4-8(11)9-3-2-7(14-9)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3
> <INCHI_KEY>
BTLWKUIXHYMYIL-UHFFFAOYSA-N
> <FORMULA>
C10H14O4
> <MOLECULAR_WEIGHT>
198.218
> <EXACT_MASS>
198.089208931
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.633356283149766
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
> <ALOGPS_LOGP>
0.08
> <JCHEM_LOGP>
0.13533928399999978
> <ALOGPS_LOGS>
-0.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.055715241092308
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2118301535462246
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
49.53330000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
> <JCHEM_VEBER_RULE>
0
$$$$