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6Alpha-Hydroxycannabidiol

CAT: 0926-ICA94028-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ICA94028-01Size:1 mg
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CAS Number
58940-28-6
Smiles
CCCCCC1=CC (=C (C (=C1) O) C2C=C (C (CC2C (=C) C) O) C) O
Molecular Formula
C21H30O3
Molecular Weight
330.5 g/mol
Controlled
Yes

Chemical Information

6alpha-Hydroxycannabidiol

6alpha-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, a secondary alcohol and an olefinic compound.

CAS Number58940-28-6
PubChem CID53357350
IUPAC Name2-[(1R,4S,6R)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Molecular FormulaC21H30O3
Molecular Weight330.5
XLogP5.2
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity444
SMILES
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C([C@H](C[C@H]2C(=C)C)O)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h9-11,16-18,22-24H,2,5-8,12H2,1,3-4H3/t16-,17+,18-/m0/s1
InChIKey
YYLPAYRRVSQJRR-KSZLIROESA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxycannabidiol
CAS: 58940-28-6
CID: 53357350
Formula: C21H30O3
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass330.21949481
Monoisotopic Mass330.21949481
Topological Polar Surface Area60.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity444
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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