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2',5,6',7-Tetraacetoxyflavanone

CAT: 0926-FDA60417-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FDA60417-01Size:5 mg
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CAS Number
80604-17-7
MDL Number
MFCD27920551
Smiles
CC (=O) OC1=C (C (=CC=C1) OC (=O) C) C2CC (=O) C3=C (O2) C=C (C=C3OC (=O) C) OC (=O) C
Molecular Formula
C23H20O10
Molecular Weight
456.4 g/mol
Controlled
No

Chemical Information

2',5,6',7-Tetraacetoxyflavanone
CAS Number80604-17-7
PubChem CID71307297
IUPAC Name[3-acetyloxy-2-(5,7-diacetyloxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
Molecular FormulaC23H20O10
Molecular Weight456.4
XLogP1.9
Topological Polar Surface Area132
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity768
SMILES
CC(=O)OC1=C(C(=CC=C1)OC(=O)C)C2CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H20O10/c1-11(24)29-15-8-19(32-14(4)27)22-16(28)10-21(33-20(22)9-15)23-17(30-12(2)25)6-5-7-18(23)31-13(3)26/h5-9,21H,10H2,1-4H3
InChIKey
QAJSRSKXTOZULY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2',5,6',7-Tetraacetoxyflavanone
CAS: 80604-17-7
CID: 71307297
Formula: C23H20O10
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass456.10564683
Monoisotopic Mass456.10564683
Topological Polar Surface Area132 Ų
Heavy Atom Count33
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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