(3Z,3aR,4R,8bR)-4-hydroxy-7,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
Basic information
- CAS
953389-72-5- Standard SMILES
CC1=C[C@H](O/C=C2\C(=O)O[C@H]3c4c(ccc(C)c4C)[C@H](O)[C@@H]23)OC1=O- InChIKey
LFVSQVHIKFDYFI-QJHGAYHZSA-N- Molecular formula
- C19H18O6
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11033829
Names & identifiers
- Preferred name
- (3Z,3aR,4R,8bR)-4-hydroxy-7,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
- IUPAC
- (3Z,3aR,4R,8bR)-4-hydroxy-7,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
- English name
- 2H-Indeno[1,2-b]furan-2-one, 3-[[[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,8b-tetrahydro-4-hydroxy-7,8-dimethyl-, (3E,3aR,4R,8bR)-
- Molecular formula
- C19H18O6
- Molecular weight
- 342.34
Names & synonyms
Solanacol2H-Indeno[1,2-b]furan-2-one, 3-[[[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,8b-tetrahydro-4-hydroxy-7,8-dimethyl-, (3E,3aR,4R,8bR)-
Database identifiers
- CAS
953389-72-5- PubChem CID
- 102417064
- DTXSID
DTXSID701345692- Nikkaji
- J2.915.667K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 665
Physicochemical properties
- Boiling point
- 644.7 · 644.7±55.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.15 · 13.15±0.20(Predicted)
- FDA UNII
- 8870 D88Y8M · 8870D88Y8M
Chemistry & industry
Applications
UsesSolanacol ((-)-Solanacol) is a plant hormone that can be isolated from tobacco (Nicotiana tabacum L.). Solanacol is the germination stimulants for parasitic plants[1].
Related reactions
0 records
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Compound notes
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