5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 798163
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1c(c2c(c(c1)O)C(=O)C=C(C2=O)[C@@H](CC=C(C)C)O)O
• Canonical SMILES: CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
• InChI: InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
• InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: anchusin
• Synonyms: 5,8-dihydroxy-2-((1r)-1-hydroxy-4-methyl-pent-3-enyl)Naphthalene-1,4-dione

Database IDs

• CAS Number: 517-89-5

CALCULATED PROPERTIES

• Acid pKa: 8.493785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0112047
• LogD (pH = 7.4): 2.9782586
• Log P: 3.011641
• Molar Refractivity: 79.8202 cm^3
• Polarizability: 29.49615 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%