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Chromane Impurity 1

CAT: 1596-AR-C07517-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07517-02Size:25 Units
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CAS Number
110064-50-1
Molecular Formula
C16H12O4
Molecular Weight
268.27
API Name
Chromane

Chemical Information

3'-Deoxysappanone A

(E)-7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one has been reported in Biancaea sappan with data available.

CAS Number110064-50-1
PubChem CID44443280
IUPAC Name(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
Molecular FormulaC16H12O4
Molecular Weight268.26
XLogP2.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity395
SMILES
C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=C3)O
InChI
InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+
InChIKey
CWFKSHWAQPOKQP-YRNVUSSQSA-N
Chemical Structure
2D Structure
2D structure of 3'-Deoxysappanone A
CAS: 110064-50-1
CID: 44443280
Formula: C16H12O4
MW: 268.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.26
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass268.07355886
Monoisotopic Mass268.07355886
Topological Polar Surface Area66.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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