5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase ID: 305517
• Molecular Formular: C24H26O7
• Molecular Mass: 426.45904
• Monoisotopic Mass: 426.16785317
• SMILES: c12c(oc3c(c1=O)c(c1c(c3)OC(C=C1)(C)C)O)cc(c(c2CCC(C)(C)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C
• InChI: InChI=1S/C24H26O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h7,9-11,25-26,28H,6,8H2,1-5H3
• InChIKey: BCHPGRIFQLDQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
• Synonyms: NPD-N; 9-Hydroxycalabaxanthone hydrate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 7.8155055
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.4064126
• LogD (pH = 7.4): 4.2589693
• Log P: 4.4084935
• Molar Refractivity: 116.8636 cm^3
• Polarizability: 44.47489 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder