Basic information
- CAS
54676-88-9- Standard SMILES
CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C- InChIKey
UHWIZIJICYWABA-DHIUTWEWSA-N- Molecular formula
- C24H26O7
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.16785316
Overview
Disenecionyl cis-khellactone is a member of coumarins.
Names & identifiers
- Preferred name
- 2-Butenoic acid, 3-methyl-, 1,1'-((9R,10R)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9,10-diyl) ester
- IUPAC
- [(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
- English name
- Disenecioyl-cis-Khellactone
- Molecular formula
- C24H26O7
- Molecular weight
- 426.46
Names & synonyms
Disenecionyl cis-khellactone54676-88-9DTXSID00331745RefChem:935424DTXCID502828392-Butenoic acid, 3-methyl-, 1,1'-((9R,10R)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9,10-diyl) ester[(9R,10R)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoateC09261CHEBI:4656orb1989759(-)-3',4'-disenecioylkhellactoneAKOS001584310
Show more names
Disenecioyl-cis-KhellactoneBis(3-methyl-2-butenoic acid)(9R,10R)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl ester2-Butenoic acid, 3-methyl-, 1,1'-[(9R,10R)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl] ester
T131690Q27106429(9R,10R)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl bis(3-methylbut-2-enoate)8,8-dimethyl-10-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 827
Physicochemical properties
- Boiling point
- 524.8 · 524.8±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Disenecionyl cis-khellactone is a member of coumarins.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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