Mrv1572004221606222D          

 22 23  0  0  1  0            999 V2000
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    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
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    0.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
  7 15  1  1  0  0  0
 16  4  1  0  0  0  0
  8 16  1  6  0  0  0
 17  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  6  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020068

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(OC(C)=O)C(=O)O[C@@]2([H])[C@]([H])(OC(C)=O)C(=O)O[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m1/s1

> <INCHI_KEY>
ZOZKYEHVNDEUCO-XUTVFYLZSA-N

> <FORMULA>
C10H10O8

> <MOLECULAR_WEIGHT>
258.182

> <EXACT_MASS>
258.037567282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.04464305152289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.8782767026666668

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.848256610768729

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.36341662397897

> <JCHEM_PKA_STRONGEST_BASIC>
-6.593622069747966

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
49.457000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceglatone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aceglatone

> <CAS>
642-83-1

$$$$