(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 154909
• Molecular Formular: C20H24O6
• Molecular Mass: 360.40096
• Monoisotopic Mass: 360.15728849
• SMILES: COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@H]([C@@H]1CO)CO)OC)O
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
• InChIKey: OGFXBIXJCWAUCH-KPHUOKFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: (1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol; (6R,7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol; (+)-Isolariciresinol; Isolariciresinol

Database IDs

• CAS Number: 548-29-8
• MDL Number: MFCD07784475
• PubChem SID: 162249047
• PubChem CID: 160521

CALCULATED PROPERTIES

• Acid pKa: 9.838204
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7804185
• LogD (pH = 7.4): 1.7788665
• Log P: 1.7804383
• Molar Refractivity: 97.8726 cm^3
• Polarizability: 37.59442 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• German water hazard class: 3

Product Information

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