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9-Deoxygoniopypyrone

CAT: 0013-GTR19227986-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227986-01Size:1 mg
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Description
9-Deoxygoniopypyrone
CAS Number
136685-37-5
Smiles
O[C@@H]1[C@@H] (O[C@@]2 (C[C@]1 (OC (=O) C2) [H]) [H]) C3=CC=CC=C3
Molecular Formula
C13H14O4
Molecular Weight
234.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

9-Deoxygoniopypyrone

(1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one has been reported in Goniothalamus amuyon, Goniothalamus laoticus, and other organisms with data available.

CAS Number136685-37-5
PubChem CID126233
IUPAC Name(1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Molecular FormulaC13H14O4
Molecular Weight234.25
XLogP0.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity298
SMILES
C1[C@@H]2CC(=O)O[C@H]1[C@@H]([C@@H](O2)C3=CC=CC=C3)O
InChI
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1
InChIKey
ZPVLUTBGTWEMGV-AAXDQBDMSA-N
Chemical Structure
2D Structure
2D structure of 9-Deoxygoniopypyrone
CAS: 136685-37-5
CID: 126233
Formula: C13H14O4
MW: 234.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.25
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass234.08920892
Monoisotopic Mass234.08920892
Topological Polar Surface Area55.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity298
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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