5-Cycloundecene-1-carboxylic acid, 1,5-dimethyl-9-methylene-2-((2-oxo-2H-1-benzopyran-7-yl)oxy)-
Basic information
- CAS
21800-49-7- Standard SMILES
C=C1CC/C=C(/C)CCC(Oc2ccc3ccc(=O)oc3c2)C(C)(C(=O)O)CC1- InChIKey
DRASTJFRZGDAQT-YOSAUDMPSA-N- Molecular formula
- C24H28O5
- Average molar mass
- 396.5 g/mol
- Monoisotopic mass
- 396.19367399
Overview
5-Cycloundecene-1-carboxylic acid, 1,5-dimethyl-9-methylene-2-((2-oxo-2H-1-benzopyran-7-yl)oxy)- has been reported in Ferula karatavica and Ferula kokanica with data available.
Names & identifiers
- Preferred name
- 5-Cycloundecene-1-carboxylic acid, 1,5-dimethyl-9-methylene-2-((2-oxo-2H-1-benzopyran-7-yl)oxy)-
- IUPAC
- (5Z)-1,5-dimethyl-9-methylidene-2-(2-oxochromen-7-yl)oxycycloundec-5-ene-1-carboxylic acid
- English name
- 3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-(2-oxo-2H-chromen-7-yloxymethyl)-cyclohex-3-enyl]-propionic acid
- Molecular formula
- C24H28O5
- Molecular weight
- 396.48
Names & synonyms
5-Cycloundecene-1-carboxylic acid, 1,5-dimethyl-9-methylene-2-((2-oxo-2H-1-benzopyran-7-yl)oxy)-RefChem:1072829(5Z)-1,5-dimethyl-9-methylidene-2-(2-oxochromen-7-yl)oxycycloundec-5-ene-1-carboxylic acid21800-49-7Caratavinkovic acid(+-)-Karatavic acidBRN 4579293(1alpha,2beta,6beta)-1,3-Dimethyl-6-(1-methylethyenyl)-2-(((2-oxo-2H-1-benzopyran-7-yl)oxy)methyl)-3-cyclohexene-1-propanoic acid1,3-Dimethyl-6-(1-methylethenyl)-2-(((2-oxo-2H-1-benzopyran-7-yl)oxy)methyl)-3-cyclohexene-1-propanoic acid (1alpha,2beta,6beta)-3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-(((2-oxo-2H-1-benzopyran-7-yl)oxy)methyl)-, (1alpha,2beta,6beta)-5-18-01-00407 (Beilstein Handbook Reference)3-[(1S,2S,6S)-6-ISOPROPENYL-1,3-DIMETHYL-2-(2-OXO-2H-CHROMEN-7-YLOXYMETHYL)-CYCLOHEX-3-ENYL]-PROPIONIC ACID
Show more names
3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, (1R,2R,6R)-rel-(-)-
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 706
Physicochemical properties
- Melting point
- 89 · 89-90 °C(Solvent: Carbon tetrachloride)
- Boiling point
- 578.04 · 578.040±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.739 · 4.739±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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