2',4,6-Trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
Basic information
- CAS
3680-32-8- Standard SMILES
COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(OC)c1C2=O- InChIKey
QPCYNIYZPDJCMB-UHFFFAOYSA-N- Molecular formula
- C17H18O6
- Average molar mass
- 318.32 g/mol
- Monoisotopic mass
- 318.11033829
Overview
Dechloro Griseofulvin has been reported in Axinella verrucosa with data available.
Names & identifiers
- Preferred name
- 2',4,6-Trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
- IUPAC
- 3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
- English name
- 7-Dechloro Griseofulvin
- Molecular formula
- C17H18O6
- Molecular weight
- 318.32
Names & synonyms
MLS000877020SMR000440682cid_94273MEGxm0_000110CHEMBL1612134ACon0_000955ACon1_002174BDBM69538DTXSID80958015QPCYNIYZPDJCMB-UHFFFAOYSA-NHMS2267C17NCGC00179756-01
Show more names
DECHLOROGRISEOFULVIN7-Dechloro GriseofulvinDechlorogriseofulvin, 7-Griseofulvin 7-Dechloro ImpurityGriseofulvin EP Impurity B (Dechloro Griseofulvin)2',4,6-Trimethoxy-6'-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione(1'S,6'R)-2',4,6-TriMethoxy-6'-Methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione(2S,6'R)-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione(1'S-trans)-2',4,6-TriMethoxy-6'-Methylspiro[benzofuran-2(3H),1'- [2]cyclohexene]-3,4'-dioneSpiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-, (1'S,6'R)-
PD133681BRD-A72781683-001-01-72',4,6-Trimethoxy-6'-methyl-3H-spiro[[1]benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione2',4,6-Trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione3'',4,6-trimethoxy-5''-methyl-spiro[1-benzofuran-2,4''-cyclohex-2-ene]-1'',3-dione3'',4,6-trimethoxy-5''-methyl-spiro[coumaran-2,4''-cyclohex-2-ene]-1'',3-quinone3'',4,6-trimethoxy-5''-methylspiro[1-benzofuran-2,4''-cyclohex-2-ene]-1'',3-dione3'',4,6-trimethoxy-5''-methylspiro[benzofuran-2,4''-cyclohex-2-ene]-1'',3-dione
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Melting point
- 177 · 177-179°C
- Boiling point
- 545.4 · 545.4±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Acetone (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly, Heated)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- water: slightly soluble
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3
- InChIKey
- QPCYNIYZPDJCMB-UHFFFAOYSA-N
- SMILES
- O1C2=CC(OC)=CC(OC)=C2C(=O)C21C(C)CC(=O)C=C2OC
- FDA UNII
- 776 J3MGD · ER776J3MGD
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA major photoproduct (impurity) of Griseofulvin (G787500).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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