Rutamarin, (+)-
Basic information
- CAS
13164-05-1- Standard SMILES
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3- InChIKey
AWMHMGFGCLBSAY-SFHVURJKSA-N- Molecular formula
- C21H24O5
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.16237386
Overview
Rutamarin is a furanocoumarin.
Names & identifiers
- Preferred name
- Rutamarin, (+)-
- IUPAC
- 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate
- English name
- 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(acetyloxy)-1-methylethyl]-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-, (2S)-
- Molecular formula
- C21H24O5
- Molecular weight
- 356.41
Names & synonyms
(+)-RutamarinS-(+)-Chalepin acetateRutamarin, (+)-HSZ140D5832-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetateNSC-2636542-((2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro(3,2-g)chromen-2-yl)propan-2-yl acetateRefChem:104871513164-05-17H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(acetyloxy)-1-methylethyl]-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-, (2S)-CHEMBL3577084UNII-HSZ140D583
Show more names
3pcu7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(ACETYLOXY)-1-METHYLETHYL)-6-(1,1-DIMETHYL-2-PROPEN-1-YL)-2,3-DIHYDRO-, (2S)-CHEBI:8920orb1680851CHALEPIN ACETATE, (+)-DTXSID10927299BDBM50602138TN5884
Database identifiers
- CAS
13164-05-1- PubChem CID
- 442148
- DTXSID
DTXSID10927299- ChEMBL
CHEMBL3577084- ChEBI
CHEBI:8920- UNII
- HSZ140D583
- Nikkaji
- J2.659.126K
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 645
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 107 · 107-108 °C
- Boiling point
- 471.1 · 471.1±45.0 °C(Predicted)
- Density
- 1.19 · 1.190±0.06 g/cm3(Predicted)
- FDA UNII
- 140 D583 · HSZ140D583
Chemistry & industry
Applications
Uses(+)-Rutamarin, natyrally occurs in the plants such as Boenninghausenia japonica and Ruta graveolens and has shown promising chemotherapeutic activities against human adult T-cell leukemia/lymphoma (V).
Additional notes
DefinitionChEBI: Rutamarin is a furanocoumarin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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