Basic information
- CAS
3804-70-4- Standard SMILES
CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1- InChIKey
YRAQEMCYCSSHJG-NSHDSACASA-N- Molecular formula
- C14H14O4
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.08920892
Overview
(S)-columbianetin is the (S)-(+)-enantiomer of columbianetin. It is an enantiomer of a (R)-columbianetin.
Names & identifiers
- Preferred name
- Columbianetin
- IUPAC
- (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
- English name
- 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-
- Molecular formula
- C14H14O4
- Molecular weight
- 246.26
Names & synonyms
Columbianetin(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one2AUQ7TG6K2CHEBI:59948(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-oneRefChem:918939(+)-columbianetin3804-70-4(S)-Columbianetin(S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Show more names
(+)-Dihydrooroselol(+)-Columbianetin, 10 mM in DMSO(8S)-8,9-Dihydro-8-(1-hydroxy-1-Methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one[S,(+)]-8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (8S)-2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-
(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-Columbianetin, (+)-MLS000574835(+)-Columbianetin (Standard)CHEMBL201152orb1220291orb1301295
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 387
Physicochemical properties
- Melting point
- 143 · 143-145 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
- Boiling point
- 443 · 443.0±45.0 °C(Predicted)
- Density
- 1.334 · 1.334±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 14.34 · 14.34±0.29(Predicted)
- color
- White
Chemistry & industry
Applications
UsesColumbianetin inhibited expression of COX-2. It may be helpful in regulating mast cell-mediated allergic inflammatory responses. An anti-inflammatory agent.
Suppliers100 total
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Related reactions
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Compound notes
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