(2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid

• ChemBase ID: 127564
• Molecular Formular: C26H20O10
• Molecular Mass: 492.431
• Monoisotopic Mass: 492.10564684
• SMILES: c1cc(c(cc1C[C@H](C(=O)O)OC(=O)c1cc2cc(c(cc2c(c1)c1ccc(c(c1)O)O)O)O)O)O
• Canonical SMILES: OC(=O)[C@H](OC(=O)c1cc2cc(O)c(cc2c(c1)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/t24-/m1/s1
• InChIKey: DHZIDIIBBCIIEG-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid
• IUPAC Traditional name: (2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid
• Synonyms: Globoidnan A

Database IDs

• CAS Number: 827322-48-5
• PubChem SID: 162221883
• PubChem CID: 71308208; 3013628
• Chemspider ID: 26333277
• Wikipedia Title: Globoidnan_A

CALCULATED PROPERTIES

• Acid pKa: 3.208667
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 2.22567
• LogD (pH = 7.4): 1.0283278
• Log P: 4.4951067
• Molar Refractivity: 126.7526 cm^3
• Polarizability: 50.632233 Å^3
• Polar Surface Area: 184.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false