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

• ChemBase ID: 111863
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[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](Oc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: HPKPFIHCMIKXMU-OUUBHVDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• Synonyms: PHENYL-2,3,4,6-TETRA-O-ACETYL-β-D-GLUCOSIDE

Database IDs

• PubChem SID: 162106531
• PubChem CID: 6618208

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1661141
• LogD (pH = 7.4): 1.1661141
• Log P: 1.1661141
• Molar Refractivity: 96.7893 cm^3
• Polarizability: 40.035408 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05221416

MP Biomedicals Rare Chemical collection