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

• ChemBase ID: 111951
• Molecular Formular: C22H26O12
• Molecular Mass: 482.43464
• Monoisotopic Mass: 482.14242627
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC(=O)C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H26O12/c1-11(23)28-10-18-19(30-13(3)25)20(31-14(4)26)21(32-15(5)27)22(34-18)33-17-8-6-16(7-9-17)29-12(2)24/h6-9,18-22H,10H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: XGHWMISYPPWNDJ-QMCAAQAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106599
• PubChem CID: 9805253

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.77337503
• LogD (pH = 7.4): 0.77337503
• Log P: 0.77337503
• Molar Refractivity: 107.9217 cm^3
• Polarizability: 44.55832 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221936

MP Biomedicals Rare Chemical collection