(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol

• ChemBase ID: 127260
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: c1cc(cc(c1)O)C[C@@H](CO)[C@@H](Cc1cc(ccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@@H](Cc1cccc(c1)O)CO)Cc1cccc(c1)O
• InChI: InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
• InChIKey: DWONJCNDULPHLV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
• IUPAC Traditional name: (-)-enterodiol
• Synonyms: (-)-Enterodiol; Enterodiol

Database IDs

• CAS Number: 80226-00-2
• PubChem SID: 162221581
• PubChem CID: 115089
• Chemspider ID: 102992
• Unique Ingredient Identifier: BZF4X2AWRP
• Wikipedia Title: Enterodiol

CALCULATED PROPERTIES

• Acid pKa: 9.793418
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.6481817
• LogD (pH = 7.4): 2.64646
• Log P: 2.6482036
• Molar Refractivity: 86.3606 cm^3
• Polarizability: 33.263485 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true