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Emodinanthrone

CAT: 0127-BUP13107-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13107-05Size:100 mg
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CAS Number
491-60-1
Synonyms
Emodin anthranol, Emodin anthrone, emodinol
Purity
=95%
Smiles
O=C1C=2C(CC=3C1=C(O)C=C(O)C3)=CC(C)=CC2O

Chemical Information

1,3,8-Trihydroxy-6-methyl-9(10H)-anthracenone

Emodin anthrone is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.

CAS Number491-60-1
PubChem CID122635
IUPAC Name1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
Molecular FormulaC15H12O4
Molecular Weight256.25
XLogP3.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity369
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
InChI
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
InChIKey
LAJSXCAVRQXZIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3,8-Trihydroxy-6-methyl-9(10H)-anthracenone
CAS: 491-60-1
CID: 122635
Formula: C15H12O4
MW: 256.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.25
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass256.07355886
Monoisotopic Mass256.07355886
Topological Polar Surface Area77.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity369
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

Alternative Products

CatalogName
HY-N9362-01Emodinanthrone
HY-N9362REmodinanthrone (Standard)

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