2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 129273
• Molecular Formular: C16H24O7
• Molecular Mass: 328.35756
• Monoisotopic Mass: 328.15220311
• SMILES: CC(CCc1ccc(cc1)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OC(CCc2ccc(cc2)O)C)C(C(C1O)O)O
• InChI: InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3
• InChIKey: KLLYDTMVSVIJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-{[4-(4-hydroxyphenyl)butan-2-yl]oxy}oxane-3,4,5-triol
• Synonyms: Betuloside; (-)-rhododendrin; Rhododendrin

Database IDs

• CAS Number: 497-78-9
• PubChem SID: 162223567
• PubChem CID: 3536732; 442538
• CHEMBL: 1086682
• Chemspider ID: 390960
• Wikipedia Title: Rhododendrin

CALCULATED PROPERTIES

• Acid pKa: 10.290788
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.28129297
• LogD (pH = 7.4): 0.2807449
• Log P: 0.28129998
• Molar Refractivity: 81.0429 cm^3
• Polarizability: 32.510857 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true