Basic information
- CAS
64332-39-4- Standard SMILES
C=CCC1(C(C)C(OC(C)=O)c2cc(OC)c3c(c2)OCO3)CC(OC)C=CC1=O- InChIKey
RUBUGEIVVQMIEX-UHFFFAOYSA-N- Molecular formula
- C23H28O7
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.18350324
Overview
Megaphyllone acetate has been reported in Endlicheria dysodantha with data available.
Names & identifiers
- Preferred name
- [1-(7-Methoxy-1,3-benzodioxol-5-yl)-2-(5-methoxy-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl)propyl] acetate
- IUPAC
- [1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(5-methoxy-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl)propyl] acetate
- English name
- (4R)-6α-[(1S,2R)-2-(Acetyloxy)-1-methyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-4α-methoxy-6-(2-propenyl)-2-cyclohexen-1-one
- Molecular formula
- C23H28O7
- Molecular weight
- 416.46
Names & synonyms
64332-39-4Megaphyllone acetate[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(5-methoxy-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl)propyl] acetateDTXSID20314777NSC288410NSC-288410MEGAPHYLLONE ACETATE B811608K1361-(7-Methoxy-2H-1,3-benzodioxol-5-yl)-2-[5-methoxy-2-oxo-1-(prop-2-en-1-yl)cyclohex-3-en-1-yl]propyl acetate(4R)-6α-[(1S,2R)-2-(Acetyloxy)-1-methyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-4α-methoxy-6-(2-propenyl)-2-cyclohexen-1-one2-Cyclohexen-1-one, 6-[(1S,2R)-2-(acetyloxy)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-methylethyl]-4-methoxy-6-(2-propen-1-yl)-, (4R,6R)-
Database identifiers
- CAS
64332-39-4- PubChem CID
- 324152
- DTXSID
DTXSID20314777
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 674
Physicochemical properties
- Boiling point
- 517.8 · 517.8±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…