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

• ChemBase ID: 188080
• Molecular Formular: C18H22O8
• Molecular Mass: 366.36248
• Monoisotopic Mass: 366.13146766
• SMILES: C1([C@@H]([C@H](OC(=O)C)CO[C@H]1Oc1ccc(cc1)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1[C@@H](OC[C@H]([C@H]1OC(=O)C)OC(=O)C)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H22O8/c1-10-5-7-14(8-6-10)26-18-17(25-13(4)21)16(24-12(3)20)15(9-22-18)23-11(2)19/h5-8,15-18H,9H2,1-4H3/t15-,16-,17?,18+/m1/s1
• InChIKey: WTYBDFZBSGLOIG-KQWXFDBXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243990
• PubChem CID: 16396960

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.868745
• LogD (pH = 7.4): 1.868745
• Log P: 1.868745
• Molar Refractivity: 86.7165 cm^3
• Polarizability: 35.426136 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds