Mrv1652303192001373D          

 25 27  0  0  0  0            999 V2000
    5.1414    1.2775    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.4975    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.9271   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.6805   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.5204   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -0.7571   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    0.2413   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    1.4353   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    2.4125    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.6450   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -0.0200   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.2601   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -1.5348   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -1.1525    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.2049    1.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5346   -0.0352    2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    0.9500    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    0.8745    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.1367    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    2.6779   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    2.3224   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -2.3302   -1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9469   -2.8711   -2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -3.4854   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.9753   -1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 10  4  1  0  0  0  0
 18 11  1  0  0  0  0
 25  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000439

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=CC2=C(C(O)=C1)C1=C(CC[C@](C)(O)C1OCC)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-6-8-13-11-15(22)18-16(12-13)25-20(3,4)14-9-10-21(5,23)19(17(14)18)24-7-2/h11-12,19,22-23H,6-10H2,1-5H3/t19-,21-/m0/s1

> <INCHI_KEY>
RFAYJRLIEJZHOI-FPOVZHCZSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85507314353155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-10-ethoxy-6,6,9-trimethyl-3-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromene-1,9-diol

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.915826372333332

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.959419391427726

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.240901736664402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254033136952607

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
99.6543

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-10-ethoxy-6,6,9-trimethyl-3-propyl-7H,8H,10H-cyclohexa[c]chromene-1,9-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000439

> <GENERIC_NAME>
Ethoxy-cannabitriolvarin

$$$$