Mrv0541 05061307262D          

 20 21  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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   -0.4125    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
    2.1434   -0.4125    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028047

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3

> <INCHI_KEY>
YSFZHXKUZLVBRX-UHFFFAOYSA-N

> <FORMULA>
C16H18O4

> <MOLECULAR_WEIGHT>
274.3117

> <EXACT_MASS>
274.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39782263470341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.0357831333333327

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.633501534640391

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
77.10190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one

> <CAS>
30310-54-4

$$$$