Mrv0541 05061306502D          

 20 21  0  0  0  0            999 V2000
    0.8443    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    5.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    5.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    6.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027271

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-4-7(14)11(5(2)18-4)20-12-10(17)9(16)8(15)6(3-13)19-12/h4,6,8-10,12-13,15-17H,3H2,1-2H3

> <INCHI_KEY>
ZCBCXLRKTUDKOP-UHFFFAOYSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.2665

> <EXACT_MASS>
290.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82614381509794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.0923720660000003

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2000153237473

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.143526308620322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092368361397

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
65.706

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-furan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furaneol 4-glucoside

> <CAS>
121063-56-7

$$$$