2,4-o-Dimethylzearalenone
Basic information
- CAS
10497-40-2- Standard SMILES
COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2- InChIKey
MYILAUURZUNHGP-KVEVGEHQSA-N- Molecular formula
- C20H26O5
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.17802393
Names & identifiers
- Preferred name
- 2,4-o-Dimethylzearalenone
- IUPAC
- (4S,12E)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
- English name
- 2,4-O-Dimethylzearalenone
- Molecular formula
- C20H26O5
- Molecular weight
- 346.42
Names & synonyms
2,4-O-Dimethylzearalenone0LV1V4Z8XK(+)-Zearalenone dimethyl ether(S)-2,4-Di-O-methylzearalenoneUNII-0LV1V4Z8XK10497-40-21H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dimethoxy-3-methyl-, (3S,11E)-RefChem:197388orb1992951CHEMBL3827144AKOS001582843CCG-103037
Show more names
(S)-Zearalenone dimethyl ether(S,E)-3,4,5,6,9,10-Hexahydro-14,16-dimethoxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione(3S,11E)-3,4,5,6,9,10-Hexahydro-3-methyl-14,16-dimethoxy-1H-2-benzoxacyclotetradecin-1,7(8H)-dione(3S,11E)-3,4,5,6,9,10-Hexahydro-14,16-dimethoxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione
(4S,12E)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dioneT103187(S,E)-14,16-dimethoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione
Database identifiers
- CAS
10497-40-2- PubChem CID
- 7079201
- ChEMBL
CHEMBL3827144- UNII
- 0LV1V4Z8XK
- Nikkaji
- J125.911C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 473
Physicochemical properties
- Melting point
- 105 · 105-107 °C
- Boiling point
- 548.299 · 548.299±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.071 · 1.071±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FDA UNII
- 0 LV1V4Z8XK · 0LV1V4Z8XK
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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