3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

• ChemBase ID: 131521
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: Cc1cc(c(c(c1C(=O)Oc1cc(c(c(c1C)O)C(=O)OC)C)O)C=O)O
• Canonical SMILES: COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O
• InChI: InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
• InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
• IUPAC Traditional name: 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
• Synonyms: Atranorin; Atranoric acid; Parmelin; 3-甲酰基-2,4-二羟基-6-甲基苯甲酸-3-羟基-4-(甲氧羰基)-2,5-二甲基苯基酯; 荔枝素

Database IDs

• CAS Number: 479-20-9
• EC Number: 207-527-7
• MDL Number: MFCD00016597
• PubChem SID: 162225799
• PubChem CID: 68066

CALCULATED PROPERTIES

• Acid pKa: 7.654699
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.5772233
• LogD (pH = 7.4): 6.387042
• Log P: 6.580229
• Molar Refractivity: 97.5365 cm^3
• Polarizability: 36.03788 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98.0