Basic information
- CAS
479-16-3- Standard SMILES
COC(=O)c1c(C)cc(OC(=O)c2c(C)c(Cl)c(O)c(C=O)c2O)c(C)c1O- InChIKey
ABZLZZCDSLOCNF-UHFFFAOYSA-N- Molecular formula
- C19H17ClO8
- Average molar mass
- 408.8 g/mol
- Monoisotopic mass
- 408.0611952
Overview
Chloroatranorin is a carbonyl compound.
Names & identifiers
- Preferred name
- Chloroatranorin
- IUPAC
- (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
- English name
- 4-[(3-Chloro-5-formyl-4,6-dihydroxy-2-methylbenzoyl)oxy]-2-hydroxy-3,6-dimethylbenzoic acid methyl ester
- Molecular formula
- C19H17ClO8
- Molecular weight
- 408.79
Names & synonyms
ChloratranorinChloroatranorin479-16-3Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester433PEB1G7C(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoateDTXSID50197318RefChem:125370DTXCID601198093-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate4-[(3-Chloro-5-formyl-4,6-dihydroxy-2-methylbenzoyl)oxy]-2-hydroxy-3,6-dimethylbenzoic acid methyl esterIsophthalaldehydic acid, 5-chloro-2,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-.beta.-resorcylate
Show more names
2-Hydroxy-3,6-dimethyl-4-(2,4-dihydroxy-3-formyl-5-chloro-6-methylbenzoyloxy)benzoic acid methyl ester3-Chloro-5-formyl-4,6-dihydroxy-2-methylbenzoic acid 3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl ester
UNII-433PEB1G7C5-CHLOROATRANORINSpectrum5_002072SCHEMBL21369176ABZLZZCDSLOCNF-UHFFFAOYSA-NCHEBI:144138AAA47916NS00134223
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 598
Physicochemical properties
- Melting point
- 208 °C · 208 °C
- Boiling point
- 548.2 · 548.2±50.0 °C(Predicted)
- Density
- 1.467 · 1.467±0.06 g/cm3(Predicted)
- pka
- 4.51 · 4.51±0.35(Predicted)
- FDA UNII
- 433 PEB1G7C · 433PEB1G7C
Chemistry & industry
Applications
UsesChloratranorin are metabolites of Evernia prunastri and functions as antioxidant, antimicrobial and potential anticancer agents.
Upstream & downstream products
Downstream products
Suppliers1 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Additional notes
DefinitionChEBI: Chloroatranorin is a carbonyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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