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Cannabidiol
CAS: 13956-29-1 | C21H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13956-29-1
- Molecular Formula
- C21H30O2
- Molecular Mass
- 314.47 g/mol
Identifiers
CAS Registry Number
13956-29-1
SMILES
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChI Key
QHMBSVQNZZTUGM-ZWKOTPCHSA-N
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
Names and Synonyms
- Cannabidiol Common Name
- 1,3-Benzenediol, 2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- Synonym
- Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)- Synonym
- 1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1R-trans)- Synonym
- Cannabidiol Synonym
- 2-[(1R,6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol Synonym
- (-)-trans-Cannabidiol Synonym
- (-)-Cannabidiol Synonym
- Δ1(2)-trans-Cannabidiol Synonym
- CBD Synonym
- (-)-CBD Synonym
- Epidiolex Synonym
- GWP 42003P Synonym
- Epidyolex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.47 g/mol | CAS Common Chemistry |
| 314.469 g/mol | RDKit | |
| Boiling Point | 188.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QHMBSVQNZZTUGM-ZWKOTPCHSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | Cannabidiol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 5.846500000000006 | RDKit |
| 5.8465 | RDKit | |
| 5.58 | chempirical lib | |
| Molar Refractivity | 97.03660000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 314.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C21H30O2.
