(2R,5S)-2-{[(3S,6R)-6-(decyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 186266
• Molecular Formular: C22H42O11
• Molecular Mass: 482.56228
• Monoisotopic Mass: 482.27271216
• SMILES: [C@H]1(C(C([C@@H](C(O1)CO)O)O)O)O[C@H]1C(C([C@@H](OC1CO)OCCCCCCCCCC)O)O
• Canonical SMILES: CCCCCCCCCCO[C@@H]1OC(CO)[C@H](C(C1O)O)O[C@H]1OC(CO)[C@H](C(C1O)O)O
• InChI: InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?,20-,21-,22-/m1/s1
• InChIKey: WOQQAWHSKSSAGF-SWPRKHKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-2-{[(3S,6R)-6-(decyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,5S)-2-{[(3S,6R)-6-(decyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164242176
• PubChem CID: 16396531

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.06893751
• LogD (pH = 7.4): -0.06894987
• Log P: -0.068937354
• Molar Refractivity: 114.5675 cm^3
• Polarizability: 47.13863 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds