NP-MRD: Showing NP-Card for (-)-11-nor-9-carboxy-delta-8-THC (NP0139477)

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Record Information

Version

2.0

Created at

2022-06-29 19:56:13 UTC

Updated at

2022-06-29 19:56:13 UTC

NP-MRD ID

NP0139477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-11-nor-9-carboxy-delta-8-THC

Description

UNII-685ZU7K3SY belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. UNII-685ZU7K3SY is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306031606222D          

 27 29  0  0  1  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.4729    1.1656   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -0.0592   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968    0.0725    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.1245    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.2567    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.3151    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    1.4767    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    1.5062   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    2.7318   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.3114   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.8993    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.8936    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.1019   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -2.1344    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -2.7983    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -3.0253   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.7329    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2439   -0.6368    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.7722    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    1.5399   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.8998   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    3.6298   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    3.4765   -0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.9770   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    0.0258   -0.7461 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2049    2.0345   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.9059   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    1.3817   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -0.9820   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -0.1508    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.8615    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    0.9860    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.0013   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.8383   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.6455    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    1.1312    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    2.4072    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    3.0143   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -1.8335    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.1223    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.0797    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -3.6920    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -2.4628   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -3.7641   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -3.6596   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -0.2676    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.9736    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -1.2722   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248    1.1109    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441    3.4106    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.3569   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    1.6881   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.8225   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 12  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 17 25  1  0
 10 11  1  0
 10 25  1  0
 25 53  1  6
 24 51  1  0
 24 52  1  0
 19 49  1  0
 18 47  1  0
 18 48  1  0
 17 46  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 12 39  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 37  1  0
  9 38  1  0
 23 50  1  0
M  END


  Mrv1652306031606222D          

 27 29  0  0  1  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1

> <INCHI_KEY>
OGXXAQFMAFTSRU-HZPDHXFCSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.029965624347234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.1358497063333335

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.02950368690915

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.253528560375862

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882760216828351

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
98.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.992  15.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.012  15.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       8.002  12.320   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.336  14.630   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   13                                                       
CONECT    8    9   14                                                       
CONECT    9    8   16                                                       
CONECT   10   13   17                                                       
CONECT   11   13   18                                                       
CONECT   12   14   15                                                       
CONECT   13    7   10   11                                                  
CONECT   14    8   12   20                                                  
CONECT   15   12   16   19   26                                             
CONECT   16    9   15   21   27                                             
CONECT   17   10   19   22                                                  
CONECT   18   11   19   25                                                  
CONECT   19   15   17   18                                                  
CONECT   20   14   23   24                                                  
CONECT   21    2    3   16   25                                             
CONECT   22   17                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   18   21                                                       
CONECT   26   15                                                            
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
delta(8)-THC-11-Oic acid	MeSH
delta(6)-Tetrahydrocannabinol-7-Oic acid	MeSH
11-Nor-delta(8)-tetrahydrocannabinol-9-carboxylic acid	MeSH
delta(8)-Tetrahydrocannabinol-11-Oic acid	MeSH
11-Nor-delta(8)-THC-COOH	MeSH

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4510 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

Traditional Name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21)C(O)=O

InChI Identifier

InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1

InChI Key

OGXXAQFMAFTSRU-HZPDHXFCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	40.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-11-nor-9-carboxy-delta-8-THC (NP0139477)

MOL for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

3D MOL for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

3D SDF for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

3D-SDF for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

PDB for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

3D PDB for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

SMILES for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

INCHI for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

Structure for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)

3D Structure for NP0139477 ((-)-11-nor-9-carboxy-delta-8-THC)