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Calyxanthone

CAT: 0013-GTR19229666-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229666-01Size:1 mg
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Description
Calyxanthone
CAS Number
98973-45-6
Smiles
Cc1cc (O) c2c (c1) oc1cc (O) cc (C (O) =O) c1c2=O
Molecular Formula
C15H10O6
Molecular Weight
286.239
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid

3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid has been reported in Ventilago denticulata with data available.

CAS Number98973-45-6
PubChem CID23902332
IUPAC Name3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid
Molecular FormulaC15H10O6
Molecular Weight286.24
XLogP2.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity449
SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)O)O)O
InChI
InChI=1S/C15H10O6/c1-6-2-9(17)13-10(3-6)21-11-5-7(16)4-8(15(19)20)12(11)14(13)18/h2-5,16-17H,1H3,(H,19,20)
InChIKey
XSPSQSXYKJASKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid
CAS: 98973-45-6
CID: 23902332
Formula: C15H10O6
MW: 286.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.24
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass286.04773803
Monoisotopic Mass286.04773803
Topological Polar Surface Area104 Ų
Heavy Atom Count21
Formal Charge0
Complexity449
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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