Mrv0541 02241215232D          

 27 30  0  0  0  0            999 V2000
   -2.9996    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -2.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023688

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC1OC(=O)C(C)=C1)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5-

> <INCHI_KEY>
XVVBVBKVMMNZHB-XGICHPGQSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.364

> <EXACT_MASS>
366.110338308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.894449091551465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-[(2Z)-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)but-2-en-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.6644581049999996

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.283053027781822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4598387960808483

> <JCHEM_POLAR_SURFACE_AREA>
74.97

> <JCHEM_REFRACTIVITY>
99.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-[(2Z)-2-methyl-4-({7-oxofuro[3,2-g]chromen-9-yl}oxy)but-2-en-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Wampetin

> <CAS>
89824-26-0

> <SYNONYMS>
Indicolactone

$$$$