Vaccine Lab / Alfa Chemistry
2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol

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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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