(2S,3R,4S,5S,6R)-2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 186336
• Molecular Formular: C16H24O7
• Molecular Mass: 328.35756
• Monoisotopic Mass: 328.15220311
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H24O7/c1-2-3-8-21-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,2-3,8-9H2,1H3/t12-,13-,14+,15-,16-/m1/s1
• InChIKey: NHCXMQMPGMCJOZ-IBEHDNSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164242246
• PubChem CID: 7077488

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.56784004
• LogD (pH = 7.4): 0.5678333
• Log P: 0.56784016
• Molar Refractivity: 80.5201 cm^3
• Polarizability: 32.635094 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds