5-(1-Hydroxypentyl)benzene-1,3-diol - CAS 71186-12-4

Catalog:	BB061142
Product Name:	5-(1-Hydroxypentyl)benzene-1,3-diol
CAS:	71186-12-4
Synonyms:	5-(1-Hydroxypentyl)-1,3-benzenediol;(+-)-5-(1-Hydroxy-pentyl)-resorcinol

Technical Data

IUPAC Name:	5-(1-hydroxypentyl)benzene-1,3-diol
Description:	5-(1-Hydroxypentyl)benzene-1,3-diol is an intermediate for the synthesis of 1''-Hydroxycannabidiol (H824815), which is a metabolite of Canabidiol (C175300), a major constituents in marijuana. 1''-Hydroxycannabidiol can 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:	CCCCC(C1=CC(=CC(=C1)O)O)O
InChI:	InChI=1S/C11H16O3/c1-2-3-4-11(14)8-5-9(12)7-10(13)6-8/h5-7,11-14H,2-4H2,1H3
InChI Key:	BGRPHMXNTUBFBT-UHFFFAOYSA-N
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:	2.2