Mrv1652305152104342D
17 17 0 0 1 0 999 V2000
-3.2588 3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 3.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 4.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 4.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 4.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 3.9207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0482 4.6108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7425 4.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 5.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 5.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 3.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 5.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 2 1 1 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
11 3 1 1 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
12 9 2 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
15 13 1 0 0 0 0
10 16 1 6 0 0 0
11 17 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0010366
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CC)CCCCC1=C[C@]([H])(C)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-4-10(2)7-5-6-8-12-9-11(3)15-13(12)14/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
> <INCHI_KEY>
WNNWZLRNFSNZOJ-QWRGUYRKSA-N
> <FORMULA>
C13H22O2
> <MOLECULAR_WEIGHT>
210.317
> <EXACT_MASS>
210.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
25.523321155783243
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S)-5-methyl-3-[(5S)-5-methylheptyl]-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
4.45
> <JCHEM_LOGP>
4.3031721890000005
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.47082774528021
> <JCHEM_PKA_STRONGEST_BASIC>
-6.879887751531233
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
62.17790000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-3-[(5S)-5-methylheptyl]-5H-furan-2-one
> <JCHEM_VEBER_RULE>
1
$$$$