3,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one

• ChemBase ID: 306199
• Molecular Formular: C18H14O7
• Molecular Mass: 342.29956
• Monoisotopic Mass: 342.07395279
• SMILES: c1(c(c(c2c(c1)oc1c(c2=O)c2c(OC1O)cc(cc2)O)O)C)OC
• Canonical SMILES: COc1cc2oc3C(O)Oc4c(c3c(=O)c2c(c1C)O)ccc(c4)O
• InChI: InChI=1S/C18H14O7/c1-7-10(23-2)6-12-14(15(7)20)16(21)13-9-4-3-8(19)5-11(9)25-18(22)17(13)24-12/h3-6,18-20,22H,1-2H3
• InChIKey: SUWMBRRWYKHHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC Traditional name: 3,6,11-trihydroxy-9-methoxy-10-methyl-6H-5,7-dioxatetraphen-12-one
• Synonyms: Mirabijalone D

Database IDs

• CAS Number: 485811-84-5

CALCULATED PROPERTIES

• Acid pKa: 7.661311
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8850687
• LogD (pH = 7.4): 2.6954038
• Log P: 2.8880324
• Molar Refractivity: 87.801 cm^3
• Polarizability: 33.25427 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder