1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 107274
• Molecular Formular: C21H20O9
• Molecular Mass: 416.3781
• Monoisotopic Mass: 416.11073222
• SMILES: CC1OC(Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)C(O)C(O)C1O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
• InChI: InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3
• InChIKey: DTTVUKLWJFJOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]anthracene-9,10-dione
• Synonyms: FRANGULIN

Database IDs

• CAS Number: 60529-33-1
• PubChem SID: 162093495
• PubChem CID: 348160

CALCULATED PROPERTIES

• Acid pKa: 9.061051
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 2.600155
• LogD (pH = 7.4): 2.5909324
• Log P: 2.6002734
• Molar Refractivity: 102.735596 cm^3
• Polarizability: 39.975468 Å^3
• Polar Surface Area: 153.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203171

MP Biomedicals Rare Chemical collection