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Pyrocatechol monoglucoside

CAT: 0926-MP44403-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MP44403-02Size:5 mg
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CAS Number
2400-71-7
MDL Number
MFCD20275025
Smiles
C1=CC=C (C (=C1) O) OC2C (C (C (C (O2) CO) O) O) O
Controlled
No

Chemical Information

Pyrocatechol-O-Beta-D-Glucopyranoside

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol has been reported in Itoa orientalis and Salix babylonica with data available.

CAS Number2400-71-7
PubChem CID9900144
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
Molecular FormulaC12H16O7
Molecular Weight272.25
XLogP-1.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity287
SMILES
C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
NMZWIAATAZXMRV-RMPHRYRLSA-N
Chemical Structure
2D Structure
2D structure of Pyrocatechol-O-Beta-D-Glucopyranoside
CAS: 2400-71-7
CID: 9900144
Formula: C12H16O7
MW: 272.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.25
XLogP3-1.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass272.08960285
Monoisotopic Mass272.08960285
Topological Polar Surface Area120 Ų
Heavy Atom Count19
Formal Charge0
Complexity287
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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