2,3-Dimethoxy-5-methyl-6-[10-[(methylsulfonyl)oxy]decyl]-1,4-benzenediol - CAS 845959-54-8

Catalog:	BB055837
Product Name:	2,3-Dimethoxy-5-methyl-6-[10-[(methylsulfonyl)oxy]decyl]-1,4-benzenediol
CAS:	845959-54-8
Synonyms:	10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl methanesulfonate; 2,3-Dimethoxy-5-methyl-6-[10-[(methylsulfonyl)oxy]decyl]-1,4-benzenediol

Technical Data

IUPAC Name:	10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl methanesulfonate
Description:	2,3-Dimethoxy-5-methyl-6-[10-[(methylsulfonyl)oxy]decyl]-1,4-benzenediol is an intermediate in the synthesis of Mitoquinol (M372210), an antioxidant mitochondrial-targeted coenzyme Q analog with neuroprotective effects.
Molecular Weight:	418.54
Molecular Formula:	C20H34O7S
Canonical SMILES:	CC1=C(C(=C(C(=C1O)OC)OC)O)CCCCCCCCCCOS(=O)(=O)C
InChI:	InChI=1S/C20H34O7S/c1-15-16(18(22)20(26-3)19(25-2)17(15)21)13-11-9-7-5-6-8-10-12-14-27-28(4,23)24/h21-22H,5-14H2,1-4H3
InChI Key:	SUFHIINLSMQKDC-UHFFFAOYSA-N
Solubility:	Acetone, DCM
Appearance:	Yellow Oil
References:	PCT Int. Appl. (2010), WO 2010121177 A2 20101021..

Complexity:	505
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	418.20252459
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	418.20252459
Rotatable Bond Count:	14
Topological Polar Surface Area:	111Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.2