(2S,4S,5R,5aS)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one
Basic information
- CAS
19913-01-0- Standard SMILES
COC1=C[C@]23C[C@H](C[C@H](c4ccc5c(c4)OCO5)[C@H]2C)OC3=CC1=O- InChIKey
SXHVHWXETMBKPP-KXXATPMCSA-N- Molecular formula
- C20H20O5
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.13107373
Overview
Futoenone is a neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has a role as a plant metabolite. It is a neolignan, an organic heterotricyclic compound, a bridged compound, a ring assembly, a member of benzodioxoles, a cyclic ketone, an enol ether and an enone.
Names & identifiers
- Preferred name
- (2S,4S,5R,5aS)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one
- IUPAC
- (1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
- English name
- Futoenone
- Molecular formula
- C20H20O5
- Molecular weight
- 340.37
Names & synonyms
Futoenone19913-01-0CHEBI:132647DTXSID201107665(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one(2S,4S,5R,5aS)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo(6.3.1.01,6)dodeca-2,5-dien-4-oneRefChem:1050015DTXCID101539312(-)-FutoenoneCHEMBL295191orb1682543
Show more names
8H-2,5a-Methano-1-benzoxepin-8-one, 4-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-, (2S,4S,5R,5aS)-(2alpha,4alpha,5beta,5aalpha)-(-)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one
SCHEMBL3468519SXHVHWXETMBKPP-KXXATPMCSA-NHY-N3914OAS 1136BDBM50213210TN4088AKOS032949051DA-73593
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 652
Physicochemical properties
- Melting point
- 197 ℃ · 197℃
- Boiling point
- 522.6 · 522.6±50.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesFutoenone is a lignan, which can be isolated from Magnolia sprengeri Pamp[1].
Additional notes
DefinitionChEBI: Futoenone is a neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has a role as a plant metabolite. It is a bridged compound, a member of benzodioxoles, an organic heterotricyclic compound, an enol ether, an enone, a neolignan, a cyclic ketone and a ring assembly.
Related reactions
3 records
Compound notes
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