Mrv1652305152108052D
15 15 0 0 1 0 999 V2000
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 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
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
6 5 1 0 0 0 0
7 4 1 6 0 0 0
7 6 1 0 0 0 0
8 3 1 1 0 0 0
9 4 1 0 0 0 0
6 10 1 6 0 0 0
11 5 1 0 0 0 0
11 8 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
6 13 1 1 0 0 0
7 14 1 6 0 0 0
8 15 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0015217
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(CCC)O[C@@]1([H])CO
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O4/c1-2-3-8-11-5-6(10)7(4-9)12-8/h6-10H,2-5H2,1H3/t6-,7+,8-/m1/s1
> <INCHI_KEY>
RYJRBBKILQAOIA-GJMOJQLCSA-N
> <FORMULA>
C8H16O4
> <MOLECULAR_WEIGHT>
176.212
> <EXACT_MASS>
176.104858995
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
18.332810858622967
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,4S,5R)-4-(hydroxymethyl)-2-propyl-1,3-dioxan-5-ol
> <ALOGPS_LOGP>
-0.34
> <JCHEM_LOGP>
0.06645471833333304
> <ALOGPS_LOGS>
0.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.707884434356885
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.315529321354816
> <JCHEM_PKA_STRONGEST_BASIC>
-2.980701969601344
> <JCHEM_POLAR_SURFACE_AREA>
58.92
> <JCHEM_REFRACTIVITY>
42.7336
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.65e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R)-4-(hydroxymethyl)-2-propyl-1,3-dioxan-5-ol
> <JCHEM_VEBER_RULE>
0
$$$$