NP-MRD: Showing NP-Card for delta-8-THC (NP0138958)

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Record Information

Version

2.0

Created at

2022-06-29 19:33:21 UTC

Updated at

2024-09-03 04:20:37 UTC

NP-MRD ID

NP0138958

Natural Product DOI

https://doi.org/10.57994/2181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

delta-8-THC

Description

5957-75-5, Also known as delta-6-THC, 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. delta-8-THC is found in Cannabis sativa. 5957-75-5 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    7.2832   -1.0635    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -1.0182    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.0574   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -0.0277   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4124    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    0.3886    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    1.4946   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.4836   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    2.6312   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.3233   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.8199   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.7807    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.9621    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.8192    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -2.7535   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -2.1777    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -0.3860    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3721   -0.1345    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    1.3768    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    2.0337   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    3.5011   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    1.2024   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    0.1255   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7321   -0.0678    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   -1.8103    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -1.4636    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -2.0242    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.6912    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.4251   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    0.9635   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.6451   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -1.0379   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.2767    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    1.4667    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.3922   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.4437   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -1.6589    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -2.2568   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -3.2071    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -3.6142   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -3.1674    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -2.2205    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.4111    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.1835    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -0.5356   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402   -0.4583    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    1.9204    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    3.7600   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    3.9295   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    3.9555   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.6895   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.8096   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.8056   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  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
 17 23  1  0
 10 11  1  0
 10 23  1  0
 23 53  1  6
 22 51  1  0
 22 52  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 19 47  1  0
 18 45  1  0
 18 46  1  0
 17 44  1  1
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 12 37  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 35  1  0
  9 36  1  0
M  END


  Mrv1652309272006262D          

 25 27  0  0  0  0            999 V2000
 9998.201810001.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.064010001.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.778610001.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493110001.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.211710001.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.926310001.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.053610000.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.199710000.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485010000.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770510000.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7705 9999.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4850 9998.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201210000.1089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.345910001.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.631410001.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916910001.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916810000.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.631310000.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.345910000.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2058 9998.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6334 9999.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2048 9999.2650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.4353 9998.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3928 9998.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9192 9998.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13  8  1  6  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 14  2  1  0  0  0  0
  1 16  1  0  0  0  0
 17 13  1  0  0  0  0
 22 20  1  1  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 22  1  0  0  0  0
 21 25  1  0  0  0  0
 13 22  1  0  0  0  0
 12 22  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138958

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1

> <INCHI_KEY>
HCAWPGARWVBULJ-IAGOWNOFSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.770205889963144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
5.944157107333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028024323371973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882707439660484

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
96.73349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.3108669.953   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.6538669.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.9878669.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.3208669.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.6628669.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.9968669.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.3008667.644   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0    8663.3068668.411   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8661.9728667.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.6388666.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.6388665.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.9728664.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3098666.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.3128669.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.9798669.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.6458669.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.6458667.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.9788666.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8667.3128667.643   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0    8663.3178663.964   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0    8665.9828665.295   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8663.3168665.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8665.6138663.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8663.6678663.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.6498664.525   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2    3   14                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7   10                                                            
CONECT    8   13                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   22                                                       
CONECT   13    9    8   17   22                                             
CONECT   14   15   19    2                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17    1                                                  
CONECT   17   16   18   13                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   14                                                       
CONECT   20   22                                                            
CONECT   21   25   18                                                       
CONECT   22   20   25   13   12                                             
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   23   24   22   21                                             
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
delta-6-THC	MeSH
delta-8-Tetrahydrocannabinol	MeSH
(-)-delta6-Tetrahydrocannabinol	PhytoBank
(-)-delta8-6a,10a-trans-Tetrahydrocannabinol	PhytoBank
(-)-delta8-THC	PhytoBank
(-)-delta8-Tetrahydrocannabinol	PhytoBank
(-)-delta8-trans-Tetrahydrocannabinol	PhytoBank
(-)-trans-delta8-Tetrahydrocannabinol	PhytoBank
(-)-trans-Δ8-Tetrahydrocannabinol	PhytoBank
(-)-Δ6-Tetrahydrocannabinol	PhytoBank
(-)-Δ8-6a,10a-trans-Tetrahydrocannabinol	PhytoBank
(-)-Δ8-THC	PhytoBank
(-)-Δ8-Tetrahydrocannabinol	PhytoBank
(-)-Δ8-trans-Tetrahydrocannabinol	PhytoBank
D8-THC	PhytoBank
delta1(6)-Tetrahydrocannabinol	PhytoBank
delta1(6)-trans-Tetrahydrocannabinol	PhytoBank
delta6-Tetrahydrocannabinol	PhytoBank
delta8-THC	PhytoBank
delta8-Tetrahydrocannabinol	PhytoBank
delta8-l-Tetrahydrocannabinol	PhytoBank
delta8-trans-Tetrahydrocannabinol	PhytoBank
l-delta8-Tetrahydrocannabinol	PhytoBank
l-Δ8-Tetrahydrocannabinol	PhytoBank
trans-delta8-Tetrahydrocannabinol	PhytoBank
trans-Δ8-Tetrahydrocannabinol	PhytoBank
Δ1(6)-Tetrahydrocannabinol	PhytoBank
Δ1(6)-trans-Tetrahydrocannabinol	PhytoBank
Δ6-Tetrahydrocannabinol	PhytoBank
Δ8-THC	PhytoBank
Δ8-Tetrahydrocannabinol	PhytoBank
Δ8-l-Tetrahydrocannabinol	PhytoBank
Δ8-trans-Tetrahydrocannabinol	PhytoBank

Chemical Formula

C₂₁H₃₀O₂

Average Mass

314.4690 Da

Monoisotopic Mass

314.22458 Da

IUPAC Name

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

Traditional Name

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1

InChI Key

HCAWPGARWVBULJ-IAGOWNOFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	alessio.porta@unipv.it	University of Pavia	Alessio Porta	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	alessio.porta@unipv.it	University of Pavia	Alessio Porta	2024-05-01	View Spectrum

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

Species Name	Source	Reference
Cannabis sativa	LOTUS Database	35616633
sp.		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
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	7.65	ALOGPS
logP	5.94	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.73 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

553592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

638026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Capucciati A, Casali E, Bini A, Doria F, Merli D, Porta A: Easy and Accessible Synthesis of Cannabinoids from CBD. J Nat Prod. 2024 Apr 26;87(4):869-875. doi: 10.1021/acs.jnatprod.3c01117. Epub 2024 Mar 1. [PubMed:38427968 ]

Showing NP-Card for delta-8-THC (NP0138958)

MOL for NP0138958 (delta-8-THC)

3D MOL for NP0138958 (delta-8-THC)

3D SDF for NP0138958 (delta-8-THC)

3D-SDF for NP0138958 (delta-8-THC)

PDB for NP0138958 (delta-8-THC)

3D PDB for NP0138958 (delta-8-THC)

SMILES for NP0138958 (delta-8-THC)

INCHI for NP0138958 (delta-8-THC)

Structure for NP0138958 (delta-8-THC)

3D Structure for NP0138958 (delta-8-THC)