Mrv0541 05061307352D          

 26 30  0  0  0  0            999 V2000
    8.2428   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  2  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012378

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3

> <INCHI_KEY>
FLURXOFTUKXKQN-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3519946686652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0206407299999993

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.111220762483521

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396044986587855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4164536179724485

> <JCHEM_POLAR_SURFACE_AREA>
92.29

> <JCHEM_REFRACTIVITY>
92.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012378

> <GENERIC_NAME>
Glyceofuran

$$$$