Mrv0541 02241214412D          

 21 23  0  0  0  0            999 V2000
   -1.7734   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024156

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OC3=CC(O)=CC=C3C2=C(OC)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c1-18-12-10-8-5-4-7(16)6-9(8)21-13(10)15(20-3)14(19-2)11(12)17/h4-6,16-17H,1-3H3

> <INCHI_KEY>
KHGAPBYQBHBCBX-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.218268044019005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,11-diol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.0711026566666666

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.24213596159394

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.722734926917791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.180096220987321

> <JCHEM_POLAR_SURFACE_AREA>
81.29

> <JCHEM_REFRACTIVITY>
74.57820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,11-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Pyrufuran

> <CAS>
93973-18-3

$$$$