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Basic information
- CAS
126026-32-2- Standard SMILES
COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c2c1OC(C)(C)C(O)C2- InChIKey
XBXKUYYCBXJGEN-UHFFFAOYSA-N- Molecular formula
- C24H28O9
- Average molar mass
- 460.479 g/mol
- Monoisotopic mass
- 460.17333248
Names & identifiers
- Preferred name
- 1-{8-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl}ethan-1-one
- IUPAC
- 1-{8-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl}ethan-1-one
- English name
- isomallotochromanol
- Molecular formula
- C24H28O9
- Molecular weight
- 460.47
Names & synonyms
isomallotochromanol6-Acetyl-8-(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3,5,7-triol6-Acetyl-8-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3,5,7-triolEthanone, 1-[3-[(6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]- (9CI)
Database identifiers
- CAS
126026-32-2- PubChem CID
- 159574
- DTXSID
DTXSID60925381- ChEMBL
CHEMBL523152- Nikkaji
- J277.673A
Properties
Physicochemical properties
- Melting point
- 150 · 150-152 °C(Solv: ethanol (64-17-5))
- Boiling point
- 701.5 · 701.5±60.0 °C(Predicted)
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- pka
- 8.75 · 8.75±0.60(Predicted)
- LogP
- 3.366 · 3.366 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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