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Basic information
- CAS
123562-49-2- Standard SMILES
C[C@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21- InChIKey
LNUWWJOQXXRYFK-UHFFFAOYSA-N- Molecular formula
- C25H28O14
- Average molar mass
- 552.48 g/mol
Names & identifiers
- Preferred name
- (1R)-8β-[6-O-[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyloxy]-4,4aβ,8,8aβ-tetrahydro-1β-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid
- English name
- (1R)-8β-[6-O-[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyloxy]-4,4aβ,8,8aβ-tetrahydro-1β-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid
- Molecular formula
- C25H28O14
- Molecular weight
- 552.48
Names & synonyms
Ibotalactone B(1R)-8β-[6-O-[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyloxy]-4,4aβ,8,8aβ-tetrahydro-1β-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid
Database identifiers
- CAS
123562-49-2- PubChem CID
- 6442829
- Nikkaji
- J400.473F
Properties
Physicochemical properties
- Boiling point
- 885.139 · 885.139±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.629 · 1.629±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.228 · 4.228±0.60(predicted)
Related reactions
0 records
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Compound notes
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