Basic information
- CAS
49599-09-9- Standard SMILES
COc1cc(O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1- InChIKey
WSRRHFFQNVXIKF-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903816
Overview
Xanthen-9-one, 1-hydroxy-3,5,8-trimethoxy- has been reported in Centaurium littorale, Lomatogonium carinthiacum, and Schenkia spicata with data available.
Names & identifiers
- Preferred name
- 1-Hydroxy-3,5,8-trimethoxyxanthone
- IUPAC
- 1-hydroxy-3,5,8-trimethoxyxanthen-9-one
- English name
- 5,8-Dimethylbellidifolin
- Molecular formula
- C16H14O6
- Molecular weight
- 302.28
Names & synonyms
49599-09-9Xanthen-9-one, 1-hydroxy-3,5,8-trimethoxy-DTXSID301979171-hydroxy-3,5,8-trimethoxyxanthoneRefChem:1055574DTXCID901204085,8-Dimethylbellidifolin1-Hydroxy-3,5,8-trimethoxyxanthen-9-oneCHEMBL5290214BRN 03156461-Hydroxy-3,5,8-trimethoxy-9H-xanthen-9-oneSCHEMBL27979675
Show more names
9H-Xanthen-9-one, 1-hydroxy-3,5,8-trimethoxy-
WSRRHFFQNVXIKF-UHFFFAOYSA-NBDBM506118391-hydroxyl-3,5,8-trimethoxyxanthone1-Hydroxy-3,5,8-trimethoxy-9H-xanthen-9-one #
Database identifiers
- CAS
49599-09-9- PubChem CID
- 5378285
- DTXSID
DTXSID30197917- ChEMBL
CHEMBL5290214- Nikkaji
- J2.546.609H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Melting point
- 204.5 °C · 204.5 °C
- Boiling point
- 513.5 · 513.5±50.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- pka
- 6.53 · 6.53±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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