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6-O-Methylreticulol

CAT: 0804-HY-N13291Size: 1 EachDry Ice: NoHazardous: No
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Description
6-O-Methylreticulol (compound 1a) is an isocoumarin isolated from an endophytic fungus on the mangrove plant Avicennia marina in the Pearl River Estuary in southern China[1].
CAS Number
24350-93-4
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/6-o-methylreticulol.html
Smiles
O=C1OC(C)=CC2=C1C(O)=C(OC)C(OC)=C2
Molecular Formula
C12H12O5
Molecular Weight
236.22
References & Citations
[1]Saeed A, et al. An Efficient Synthesis of 8-Hydroxy-6, 7-dimethoxy-3-methylisocoumarin (6-O-methylreticulol) [J]. Chemistry of Heterocyclic Compounds, 2005, 41: 1381-1385.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

8-Hydroxy-6,7-dimethoxy-3-methylisochromen-1-one

6-O-methylreticulol is a member of isocoumarins.

CAS Number24350-93-4
PubChem CID5412904
IUPAC Name8-hydroxy-6,7-dimethoxy-3-methylisochromen-1-one
Molecular FormulaC12H12O5
Molecular Weight236.22
XLogP2.4
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity338
SMILES
CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC
InChI
InChI=1S/C12H12O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h4-5,13H,1-3H3
InChIKey
XSCMXPPEMQECFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxy-6,7-dimethoxy-3-methylisochromen-1-one
CAS: 24350-93-4
CID: 5412904
Formula: C12H12O5
MW: 236.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.22
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass236.06847348
Monoisotopic Mass236.06847348
Topological Polar Surface Area65 Ų
Heavy Atom Count17
Formal Charge0
Complexity338
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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