cannabidiol
C₂₁H₃₀O₂·314.500 g/mol·CID 644019
IUPAC: 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Also known as: 13956-29-1, (-)-Cannabidiol, (-)-trans-Cannabidiol, Epidiolex, GWP42003-P (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
314.500g/mol
Exact Mass
314.224580Da
Monoisotopic Mass
314.224580Da
XLogP
6.5
Polar Surface Area
40.5Ų
Complexity
414
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
2
Rotatable Bonds
6
Heavy Atoms
23
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 314.5 g/mol
MW ≤ 500
✗ 6.5
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH332Harmful if inhaledH361Suspected of damaging fertility or the unborn child
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
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
Isomers8 compounds with formula C₂₁H₃₀O₂
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994 · 314.5 g/mol
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 16078 · 314.5 g/mol
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 638026 · 314.5 g/mol
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 30219 · 314.5 g/mol
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 89949 · 314.5 g/mol
5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
CID 13259919 · 314.5 g/mol
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
CID 5352089 · 314.5 g/mol
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 72185 · 314.5 g/mol