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5-Methylmellein

CAT: 0024-sc-396565Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-396565Size:1 mg
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CAS Number
7734-92-1

Chemical Information

5-Methylmellein

5-methylmellein has been reported in Cytospora ceratosperma, Biscogniauxia mediterranea, and other organisms with data available.

CAS Number7734-92-1
PubChem CID14807789
IUPAC Name(3R)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
Molecular FormulaC11H12O3
Molecular Weight192.21
XLogP2.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity239
SMILES
C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)C
InChI
InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
InChIKey
YETSBBYQOFXYGV-SSDOTTSWSA-N
Chemical Structure
2D Structure
2D structure of 5-Methylmellein
CAS: 7734-92-1
CID: 14807789
Formula: C11H12O3
MW: 192.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.21
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass192.078644241
Monoisotopic Mass192.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity239
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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