(2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-phenoxyoxan-3-yl acetate

• ChemBase ID: 186328
• Molecular Formular: C17H20O8
• Molecular Mass: 352.3359
• Monoisotopic Mass: 352.1158176
• SMILES: [C@H]1([C@H]([C@@H](OC(=O)C)CO[C@H]1Oc1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccccc1
• InChI: InChI=1S/C17H20O8/c1-10(18)22-14-9-21-17(25-13-7-5-4-6-8-13)16(24-12(3)20)15(14)23-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15-,16+,17-/m0/s1
• InChIKey: XDSMSDIUHZDZLQ-NXOAAHMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-phenoxyoxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-phenoxyoxan-3-yl acetate

Database IDs

• PubChem SID: 164242238
• PubChem CID: 7154860

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3553236
• LogD (pH = 7.4): 1.3553236
• Log P: 1.3553236
• Molar Refractivity: 81.6753 cm^3
• Polarizability: 33.675484 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds