Basic information
- CAS
473231-03-7- Standard SMILES
Oc1ccc(COCc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1- InChIKey
QBQNMIPDPJEZHR-UHFFFAOYSA-N- Molecular formula
- C21H20O4
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.13615911
Names & identifiers
- Preferred name
- Gastrol
- IUPAC
- 4-[(4-hydroxyphenyl)methoxymethyl]-2-[(4-hydroxyphenyl)methyl]phenol
Names & synonyms
Gastrol2-(4-Hydroxy-benzyl)-4-(4-hydroxy-benzyloxymethyl)-phenol2-(4-hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]methyl}phenol4-[(4-hydroxyphenyl)methoxymethyl]-2-[(4-hydroxyphenyl)methyl]phenolphenol, 4-[[(4-hydroxyphenyl)methoxy]methyl]-2-[(4-hydroxyphenyl)methyl]-2-(4-hydroxybenzyl)-4-(((4-hydroxybenzyl)oxy)methyl)phenol4-((4-hydroxyphenyl)methoxymethyl)-2-((4-hydroxyphenyl)methyl)phenolphenol, 4-(((4-hydroxyphenyl)methoxy)methyl)-2-((4-hydroxyphenyl)methyl)-RefChem:142729InChI=1/C21H20O4/c22-19-6-1-15(2-7-19)11-18-12-17(5-10-21(18)24)14-25-13-16-3-8-20(23)9-4-16/h1-10,12,22-24H,11,13-14HCHEMBL4461889SCHEMBL27944940
Show more names
DTXSID501336186473231-03-7Q55268434'-hydroxybenzyl-4-hydroxy-3-(4''-hydroxybenzyl)benzyl ether
Database identifiers
- CAS
473231-03-7- PubChem CID
- 636636
- DTXSID
DTXSID501336186- ChEMBL
CHEMBL4461889- Nikkaji
- J1.251.436K
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 372
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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