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D-Glucitol, 6-(4-Hydroxybenzoate)

CAT: 0572-TRC-G450265-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G450265-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
334948-52-6
Hazard Statement
No Data Available
Smiles
OC1=CC=C(C=C1)C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(C2=CC=C(O)C=C2)=O
Molecular Formula
C13H18O8
Molecular Weight
302.28
InChI
InChI=1S/2C13H18O8/c2*14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-1-3-8(15)4-2-7/h2*1-4,9-12,14-19H,5-6H2/t9-,10+,11+,12+;9-,10+,11-,12-/m01/s1
Additionnal Information
IUPAC name: (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl 4-hydroxybenzoate and (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl 4-hydroxybenzoate
Shipping Conditions
Room Temperature

Chemical Information

(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl 4-hydroxybenzoate
CAS Number334948-52-6
PubChem CID101164916
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 4-hydroxybenzoate
Molecular FormulaC13H18O8
Molecular Weight302.28
XLogP-1.7
Topological Polar Surface Area148
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity315
SMILES
C1=CC(=CC=C1C(=O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
InChI
InChI=1S/C13H18O8/c14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-1-3-8(15)4-2-7/h1-4,9-12,14-19H,5-6H2/t9-,10+,11+,12+/m0/s1
InChIKey
IMHQKRJHCKVIRE-IRCOFANPSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl 4-hydroxybenzoate
CAS: 334948-52-6
CID: 101164916
Formula: C13H18O8
MW: 302.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.28
XLogP3-1.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass302.10016753
Monoisotopic Mass302.10016753
Topological Polar Surface Area148 Ų
Heavy Atom Count21
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-P30344-016- (4-hydroxybenzoate) -D-Glucitol
AR-P30345-011- (4-hydroxybenzoate) -D-Glucitol
sc-490499D-Glucitol-4,6-13C2
sc-490515D-Glucitol-4-d
CS-OC-00261D-[4,5,6-13C3]glucitol
163413D-Glucitol-4,5,6,6'-d4
163412D-Glucitol-4,5,6-13C3
163418D-Glucitol-6,6'-d2
163417D-Glucitol-6-13C
GC7939-250g1,4:3,6-Dianhydro-D-glucitol

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