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Chemistry

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Also known as: 1,3-benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1r-trans)-, Cbd hemp oil, Schembl122259, 2-(6-isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol #, 2-(6-isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol, 1,3-benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1r-trans)-

Molecular Formula

C₂₁H₃₀O₂

Molecular Weight

314.5 g/mol

InChI Key

QHMBSVQNZZTUGM-UHFFFAOYSA-N

Compound isolated from Cannabis sativa extract.

1 2D Structure

CBD Hemp Oil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

2.1.2 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

2.1.3 InChI Key

QHMBSVQNZZTUGM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1,3-benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1r-trans)-

2. Cannabidiol

3. Epidiolex

2.2.2 Depositor-Supplied Synonyms

1. 1,3-benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1r-trans)-

2. Cbd Hemp Oil

3. Schembl122259

4. 2-(6-isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol #

5. 2-(6-isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol

6. 1,3-benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1r-trans)-

7. L000157

8. 2-(3-methyl-6-isopropenyl-2-cyclohexenyl)-5-pentylresorcinol

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₂
Molecular Weight	314.5 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	314.224580195 g/mol
Monoisotopic Mass	314.224580195 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1