Mrv0541 05061309342D          

 23 25  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030708

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C(=C2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c1-6-18(2,3)12-9-11-13(20-4)10-7-8-22-14(10)16(21-5)15(11)23-17(12)19/h6-9H,1H2,2-5H3

> <INCHI_KEY>
KHRPPPVMZUBIOV-UHFFFAOYSA-N

> <FORMULA>
C18H18O5

> <MOLECULAR_WEIGHT>
314.3325

> <EXACT_MASS>
314.115423686

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88502611440407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dimethoxy-6-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.194906534

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.068362641199514

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
85.943

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dimethoxy-6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,8-Dimethoxychalepensin

> <CAS>
42438-50-6

$$$$