5-(4-Hydroxypentyl)-1,3-benzenediol - CAS 606493-09-8

Technical Data

IUPAC Name:	5-(4-hydroxypentyl)benzene-1,3-diol
Description:	5-(4-Hydroxypentyl)-1,3-benzenediol is an intermediate used in the synthesis of 4''-Hydroxycannabidiol (H824830), which is a metabolite of Canabidiol (C175300), a major constituents in marijuana. 4''-Hydroxycannabidiol be used to investigate canabidiol metabolism and human liver microsomes that metabolize Canabidiol into 6α-Hydroxycannabidiol.
Molecular Weight:	196.24
Molecular Formula:	C11H16O3
Canonical SMILES:	CC(CCCC1=CC(=CC(=C1)O)O)O
InChI:	InChI=1S/C11H16O3/c1-8(12)3-2-4-9-5-10(13)7-11(14)6-9/h5-8,12-14H,2-4H2,1H3
InChI Key:	PIJHLJYFYMNUMA-UHFFFAOYSA-N
Solubility:	Methanol; Ethyl Acetate; THF; Dichloromethane
Appearance:	White Solid
Storage:	Refrigerator
References:	Jiang, R., et al.: Life Sci. 89, 165 (2011); Lander, N., et al. Science 169, 611 (1970).

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.109944368
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	196.109944368
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.7Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9