2,3,6,7-tetramethoxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 15952
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1c(c(cc2C(=O)c3cc(c(cc3C(=O)c12)OC)OC)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C(=O)c1c(C2=O)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H16O6/c1-21-13-5-9-10(6-14(13)22-2)18(20)12-8-16(24-4)15(23-3)7-11(12)17(9)19/h5-8H,1-4H3
• InChIKey: WAKICGWWAOUTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7-tetramethoxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2,3,6,7-tetramethoxyanthracene-9,10-dione
• Synonyms: 2,3,6,7-Tetramethoxyanthraquinone

Database IDs

• CAS Number: 5629-55-0
• MDL Number: MFCD06656520
• PubChem SID: 160979259
• PubChem CID: 15557501

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.288021
• LogD (pH = 7.4): 2.288021
• Log P: 2.288021
• Molar Refractivity: 87.0038 cm^3
• Polarizability: 33.406544 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%