2,3,4,6-tetramethoxy-5H-benzo[7]annulen-5-one

• ChemBase ID: 137867
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: COc1cccc2cc(c(c(c2c1=O)OC)OC)OC
• Canonical SMILES: COc1cc2cccc(c(=O)c2c(c1OC)OC)OC
• InChI: InChI=1S/C15H16O5/c1-17-10-7-5-6-9-8-11(18-2)14(19-3)15(20-4)12(9)13(10)16/h5-8H,1-4H3
• InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6-tetramethoxy-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 2,3,4,6-tetramethoxybenzo[7]annulen-5-one
• Synonyms: Purpurogallin tetramethyl ether; 红棓酚四甲基醚

Database IDs

• CAS Number: 6273-57-0
• MDL Number: MFCD00075499
• PubChem SID: 162232128
• PubChem CID: 234873

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8372844
• LogD (pH = 7.4): 1.8372844
• Log P: 1.8372844
• Molar Refractivity: 77.2458 cm^3
• Polarizability: 28.558548 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H16O5
• Classification: Derivatives & analogs of Natural Compounds