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α-Isowighteone

CAT: 0926-QCA38803-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-QCA38803-04Size:50 mg
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CAS Number
65388-03-6
MDL Number
MFCD20260890
Smiles
CC1 (CCC2=C (O1) C3=C (C=C2O) OC=C (C3=O) C4=CC=C (C=C4) O) C
Molecular Formula
C20H18O5
Molecular Weight
338.4 g/mol
Controlled
No

Chemical Information

alpha-Isowighteone
CAS Number65388-03-6
PubChem CID91885205
IUPAC Name5-hydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
Molecular FormulaC20H18O5
Molecular Weight338.4
XLogP3.4
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity560
SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)C
InChI
InChI=1S/C20H18O5/c1-20(2)8-7-13-15(22)9-16-17(19(13)25-20)18(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
InChIKey
DXGNQQLBHOTANA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-Isowighteone
CAS: 65388-03-6
CID: 91885205
Formula: C20H18O5
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass338.11542367
Monoisotopic Mass338.11542367
Topological Polar Surface Area76 Ų
Heavy Atom Count25
Formal Charge0
Complexity560
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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