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3-Hydroxychimaphilin

CAT: 0926-IBA25399-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IBA25399-03Size:50 mg
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CAS Number
33253-99-5
Smiles
CC1=CC2=C (C=C1) C (=O) C (=O) C (=C2O) C
Molecular Formula
C12H10O3
Molecular Weight
202.21 g/mol
Controlled
No

Chemical Information

3-Hydroxychimaphilin

4-hydroxy-3,6-dimethylnaphthalene-1,2-dione has been reported in Moneses uniflora with data available.

CAS Number33253-99-5
PubChem CID10560021
IUPAC Name4-hydroxy-3,6-dimethylnaphthalene-1,2-dione
Molecular FormulaC12H10O3
Molecular Weight202.21
XLogP1.6
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity354
SMILES
CC1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C
InChI
InChI=1S/C12H10O3/c1-6-3-4-8-9(5-6)10(13)7(2)11(14)12(8)15/h3-5,13H,1-2H3
InChIKey
PPKSZCGTLRGKCE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxychimaphilin
CAS: 33253-99-5
CID: 10560021
Formula: C12H10O3
MW: 202.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.21
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass202.062994177
Monoisotopic Mass202.062994177
Topological Polar Surface Area54.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity354
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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