Mrv1652305142122542D
22 24 0 0 1 0 999 V2000
-2.5566 2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 3.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6288 1.7293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1718 2.9488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8004 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 2.1418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0157 2.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9725 4.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 1.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 2.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 3.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 3.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 1.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9255 2.6133 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
4 3 1 0 0 0 0
5 4 1 0 0 0 0
8 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
13 5 1 1 0 0 0
13 9 1 0 0 0 0
8 14 1 6 0 0 0
15 11 2 0 0 0 0
13 16 1 6 0 0 0
17 7 1 0 0 0 0
17 11 1 0 0 0 0
18 6 1 0 0 0 0
12 18 1 1 0 0 0
19 10 1 0 0 0 0
19 13 1 0 0 0 0
8 20 1 1 0 0 0
9 21 1 1 0 0 0
10 22 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002608
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CO[C@@]23COC(=O)[C@]2([H])[C@@](O)(CCCCC)O[C@@]13[H]
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3/t8-,9+,10+,12+,13-/m1/s1
> <INCHI_KEY>
KFHLOSLXXIXBMW-YTCQTTRASA-N
> <FORMULA>
C13H20O6
> <MOLECULAR_WEIGHT>
272.297
> <EXACT_MASS>
272.125988364
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
27.59906257988277
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.0^{1,5}]undecan-9-one
> <ALOGPS_LOGP>
0.77
> <JCHEM_LOGP>
0.6435921496666661
> <ALOGPS_LOGS>
-1.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.33240516743075
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.472876206725692
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5345050818872528
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
63.27500000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.0^{1,5}]undecan-9-one
> <JCHEM_VEBER_RULE>
0
$$$$