Mrv0541 12021415222D          

 24 26  0  0  0  0            999 V2000
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   -4.0877   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5154   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2338

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC1=CC2=C(C3C(O2)C(C)(O)CCC3C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3

> <INCHI_KEY>
RBEAVAMWZAJWOI-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53915829438233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5-triene-3,10-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.005140900666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016514011458767

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892090271193606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2290747165295253

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
96.9455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5-triene-3,10-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2338

> <NAME>
Cannabielsoin

> <CAS>
52025-76-0

> <SYNONYMS>
Cannabielsoin a

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ether; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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