Mrv1652301111819182D          

 27 26  0  0  0  0            999 V2000
 2500.3580 2500.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0721 2499.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.7863 2500.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.7863 2501.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5004 2501.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2145 2501.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5004 2502.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5004 2499.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2145 2500.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0721 2498.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7863 2498.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5004 2498.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7863 2497.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6439 2499.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.9298 2500.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2136 2499.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4995 2500.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7854 2499.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4995 2501.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6439 2498.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9298 2498.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2136 2498.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9298 2497.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2501.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6439 2501.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9298 2501.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6439 2502.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005854

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1

> <INCHI_KEY>
UAOKXEHOENRFMP-ZJIFWQFVSA-N

> <FORMULA>
C16H22O11

> <MOLECULAR_WEIGHT>
390.341

> <EXACT_MASS>
390.116211528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.292148425047685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.3627335113333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.39157295504364

> <JCHEM_PKA_STRONGEST_BASIC>
-6.295349574016575

> <JCHEM_POLAR_SURFACE_AREA>
148.57000000000002

> <JCHEM_REFRACTIVITY>
83.10310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
GLUCOSE PENTAACETATE

> <CAS>
83-87-4

$$$$