4-[(4R,5R)-5-[3-(3,4-dihydroxyphenyl)prop-2-yn-1-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]benzene-1,2-diol

• ChemBase ID: 304904
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1(c(ccc(c1)[C@@H]1[C@@H](CC#Cc2ccc(c(c2)O)O)OC(O1)(C)C)O)O
• Canonical SMILES: Oc1ccc(cc1O)C#CC[C@H]1OC(O[C@@H]1c1ccc(c(c1)O)O)(C)C
• InChI: InChI=1S/C20H20O6/c1-20(2)25-18(5-3-4-12-6-8-14(21)16(23)10-12)19(26-20)13-7-9-15(22)17(24)11-13/h6-11,18-19,21-24H,5H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RPLWVTHJIPAEKA-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4R,5R)-5-[3-(3,4-dihydroxyphenyl)prop-2-yn-1-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(4R,5R)-5-[3-(3,4-dihydroxyphenyl)prop-2-yn-1-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]benzene-1,2-diol
• Synonyms: NPD-N; Nyasicol 1,2-acetonide

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 8.918529
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.6103053
• LogD (pH = 7.4): 3.5974953
• Log P: 3.6104698
• Molar Refractivity: 93.6367 cm^3
• Polarizability: 36.647083 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil