[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(5-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 184069
• Molecular Formular: C22H26O12
• Molecular Mass: 482.43464
• Monoisotopic Mass: 482.14242627
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(ccc(c1)C=O)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC
• InChI: InChI=1S/C22H26O12/c1-11(24)29-10-18-19(30-12(2)25)20(31-13(3)26)21(32-14(4)27)22(34-18)33-17-8-15(9-23)6-7-16(17)28-5/h6-9,18-22H,10H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: NUZRCGHCJJERSY-QMCAAQAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(5-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(5-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239979
• PubChem CID: 11988995

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.7209451
• LogD (pH = 7.4): 0.7209451
• Log P: 0.7209451
• Molar Refractivity: 109.8365 cm^3
• Polarizability: 44.546482 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds