Peucedanocoumarin I
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Basic information
- CAS
130464-55-0- Standard SMILES
CCC(C)C(=O)O[C@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C- InChIKey
GVBNSPFBYXGREE-VEQZCADJSA-N- Molecular formula
- C21H24O7
- Average molar mass
- 388.4 g/mol
Overview
Peucedanocoumarin I has been reported in Kitagawia praeruptora with data available.
Names & identifiers
- Preferred name
- Peucedanocoumarin I
- IUPAC
- [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
- English name
- Peucedanocoumarin I
- Molecular formula
- C21H24O7
- Molecular weight
- 388.41
Names & synonyms
Peucedanocoumarin I130464-55-0[(9S,10R)-10-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoateorb1681923HY-N8614TN4755AKOS040762174FS-7778CS-01487312-Methylbutanoic acid (9S,10R)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl esterButanoic acid, 2-methyl-, (9S,10R)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester
Database identifiers
- CAS
130464-55-0
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 668
Physicochemical properties
- Boiling point
- 477.7 · 477.7±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
Chemistry & industry
Applications
UsesPeucedanocoumarin I (compound 1) is a kind of dihydropyranocoumarin. Peucedanocoumarin I can be isolated from the root of f Peucedanum praeruptorum[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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