Mrv0541 02241216062D          

 27 30  0  0  0  0            999 V2000
    1.5183   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027497

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3

> <INCHI_KEY>
GUVOWHHQZUZCIH-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.762560309024025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0259063813333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.982468456704252

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.348206171566764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.33746189433152

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.47520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lunatone

> <CAS>
104363-13-5

$$$$