1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798632
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(c(cc2C(=O)c3cc(c(c(c3C(=O)c2c1OC)O)OC)OC)C)O
• Canonical SMILES: COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C
• InChI: InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3
• InChIKey: CFLNHFUPWNRWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione
• Synonyms: 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione

Database IDs

• CAS Number: 70588-05-5

CALCULATED PROPERTIES

• Acid pKa: 8.156391
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.001033
• LogD (pH = 7.4): 2.9303129
• Log P: 3.001983
• Molar Refractivity: 89.5436 cm^3
• Polarizability: 33.911858 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%