(2R,3R,4S,5S,6R)-2-ethoxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase ID: 306283
• Molecular Formular: C14H26O10
• Molecular Mass: 354.35024
• Monoisotopic Mass: 354.15259703
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCC)O)O)O)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
• Canonical SMILES: CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H26O10/c1-3-21-13-12(20)10(18)8(16)6(24-13)4-22-14-11(19)9(17)7(15)5(2)23-14/h5-20H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14+/m0/s1
• InChIKey: JHWGIVYORFJYGB-AHTAASICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-ethoxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-ethoxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• Synonyms: Ethyl rutinoside

Database IDs

• CAS Number: 187539-57-7

CALCULATED PROPERTIES

• Acid pKa: 11.917639
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -2.6565306
• LogD (pH = 7.4): -2.6565435
• Log P: -2.6565304
• Molar Refractivity: 76.2928 cm^3
• Polarizability: 31.922602 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder