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Junipediol B 8-o-glucoside

CAT: 0926-NHA89419-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NHA89419-01Size:5 mg
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CAS Number
188894-19-1
MDL Number
MFCD28100657
Smiles
C1OC2=C (O1) C=C (C=C2) C (CO) COC3C (C (C (C (O3) CO) O) O) O
Molecular Formula
C16H22O9
Molecular Weight
358.34 g/mol
Controlled
No

Chemical Information

Junipediol B 8-O-glucoside
CAS Number188894-19-1
PubChem CID24066894
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC16H22O9
Molecular Weight358.34
XLogP-1.2
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity422
SMILES
C1OC2=C(O1)C=C(C=C2)C(CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2/t9?,12-,13-,14+,15-,16-/m1/s1
InChIKey
YQZGDKAOATWZIG-YLHHEPAUSA-N
Chemical Structure
2D Structure
2D structure of Junipediol B 8-O-glucoside
CAS: 188894-19-1
CID: 24066894
Formula: C16H22O9
MW: 358.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.34
XLogP3-1.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass358.12638228
Monoisotopic Mass358.12638228
Topological Polar Surface Area138 Ų
Heavy Atom Count25
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN4359-01Junipediol B 8-O-glucoside
GTR19228414Junipediol A 8-glucoside
TB0762Chrysophanol 8-O-glucoside
380477Hydrangenol 8-O-glucoside
MBS5760983Torachrysone 8-O-glucoside
MBS5790861Daphnetin 8-O-glucoside
TBZ0469Hypolaetin-8-O-glucoside

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