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CAT: 0127-OR1024245-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1024245-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

21082-33-7

Synonyms

(2R,3S,4S,5R) -2- (hydroxymethyl) -6- (3-hydroxy-5-methylphenoxy) oxane-3,4,5-triol

Purity

98%

Smiles

CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

Chemical Information

Orcinol Glucoside

Orcinol glucoside is a glycoside.

CAS Number	21082-33-7
PubChem CID	12315192
IUPAC Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Molecular Formula	C13H18O7
Molecular Weight	286.28
XLogP	-0.5
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	313

SMILES

CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1

InChIKey

YTXIGTCAQNODGD-UJPOAAIJSA-N

Chemical Structure

2D Structure

CAS: 21082-33-7

CID: 12315192

Formula: C13H18O7

MW: 286.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.28
XLogP3	-0.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	286.10525291
Monoisotopic Mass	286.10525291
Topological Polar Surface Area	120 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes