2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol

Catalog Number	ACM85618219
CAS	85618-21-9
Structure
Synonyms	Octyl thioglucoside
IUPAC Name	(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
Molecular Weight	308.44
Molecular Formula	C14H28O5S
Canonical SMILES	CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
InChI	InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChI Key	CGVLVOOFCGWBCS-RGDJUOJXSA-N
Melting Point	125-131 °C
Complexity	254
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	308.16574516
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Monoisotopic Mass	308.16574516
Physical State	Crystalline
Rotatable Bond Count	9
Topological Polar Surface Area	115 Ų

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2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol (85618-21-9)

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