Qianhucoumarin A
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Basic information
- CAS
150135-35-6- Standard SMILES
C/C=C(\C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O- InChIKey
QPLSCFLMIOADPA-AVTSYZAUSA-N- Molecular formula
- C19H20O6
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.12598835
Overview
Qianhucoumarin A has been reported in Prionosciadium with data available.
Names & identifiers
- Preferred name
- Qianhucoumarin A
- IUPAC
- [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
- English name
- qianhucoumarin A
- Molecular formula
- C19H20O6
- Molecular weight
- 344.36
Names & synonyms
Qianhucoumarin A150135-35-63'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-RefChem:930430(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-10-yl) 2-methylbut-2-enoate[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate(-)-cis-4-tigloylkhellactoneorb1681807HY-N8632TN4880AKOS040762262
Show more names
Quianhucoumarin A2-Butenoic acid,2-methyl-,(9R,10R)-9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-ylester, (2E)- (9CI)
DA-67054CS-0148767G88996(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (E)-2-methylbut-2-enoate
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 619
Physicochemical properties
- Boiling point
- 481.5 · 481.5±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 12.88 · 12.88±0.60(Predicted)
Chemistry & industry
Applications
UsesQianhucoumarin A is a natural coumarin compound found in the roots of Peucedanum praeruptorum Dunn[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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