1-Hydroxy-6,7,8-trimethoxy-3-methylanthraquinone
Basic information
- CAS
78308-22-2- Standard SMILES
COc1cc2c(c(OC)c1OC)C(=O)c1c(O)cc(C)cc1C2=O- InChIKey
HBFIZFDPDDEBMN-UHFFFAOYSA-N- Molecular formula
- C18H16O6
- Average molar mass
- 328.3 g/mol
- Monoisotopic mass
- 328.09468823
Overview
isolated from root of Uentilago Leiocarpa Benth. (Rhamnaceae); structure given in first source
Names & identifiers
- Preferred name
- 1-Hydroxy-6,7,8-trimethoxy-3-methylanthraquinone
- IUPAC
- 8-hydroxy-1,2,3-trimethoxy-6-methylanthracene-9,10-dione
- English name
- 1-hydroxy-6,7,8-trimethoxy-3-methylanthraquinone
- Molecular formula
- C18H16O6
- Molecular weight
- 328.32
Names & synonyms
HTMAQ78308-22-21-Hydroxy-6,7,8-trimethoxy-3-methylanthraquinoneRefChem:9076268-hydroxy-1,2,3-trimethoxy-6-methylanthracene-9,10-dioneSCHEMBL3272698DTXSID809996608-Hydroxy-1,2,3-trimethoxy-6-methyl-9,10-anthracenedione9,10-Anthracenedione, 8-hydroxy-1,2,3-trimethoxy-6-methyl-
Database identifiers
- CAS
78308-22-2- PubChem CID
- 3086089
- DTXSID
DTXSID80999660- Nikkaji
- J622.981F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Melting point
- 195 · 195-196 °C(Solv: methanol (67-56-1))
- Boiling point
- 559.1 · 559.1±50.0 °C(Predicted)
- Density
- 1.335 · 1.335±0.06 g/cm3(Predicted)
- pka
- 6.51 · 6.51±0.20(Predicted)
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Compound notes
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