4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

• ChemBase ID: 128022
• Molecular Formular: C20H24O6
• Molecular Mass: 360.40096
• Monoisotopic Mass: 360.15728849
• SMILES: COc1c(ccc(c1)C[C@H]1CO[C@@H]([C@H]1CO)c1cc(c(cc1)O)OC)O
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1
• InChIKey: MHXCIKYXNYCMHY-AUSJPIAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• IUPAC Traditional name: lariciresinol
• Synonyms: (2S,3R,4R)-Tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-furanmethanol; 4-[(2S,3R,4R)-4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol; NSC 329247; (+)-Lariciresinol; Lariciresinol; Lariciresinol

Database IDs

• CAS Number: 27003-73-2
• MDL Number: MFCD07784476
• Beilstein Number: 4560057
• PubChem SID: 162222338
• PubChem CID: 332427
• CHEMBL: 518421
• Wikipedia Title: Lariciresinol

CALCULATED PROPERTIES

• Acid pKa: 9.7513
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3052862
• LogD (pH = 7.4): 2.3033912
• Log P: 2.3053102
• Molar Refractivity: 97.1936 cm^3
• Polarizability: 37.740433 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Purity: ≥95.0% (HPLC); 98.5
• Empirical Formula (Hill Notation): C20H24O6