(3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-(4-phenoxyphenoxy)oxan-3-yl acetate

• ChemBase ID: 210777
• Molecular Formular: C24H25IO9
• Molecular Mass: 584.35437
• Monoisotopic Mass: 584.05433038
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1ccc(Oc2ccccc2)cc1)CI)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: IC[C@H]1OC(Oc2ccc(cc2)Oc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H25IO9/c1-14(26)29-21-20(13-25)34-24(23(31-16(3)28)22(21)30-15(2)27)33-19-11-9-18(10-12-19)32-17-7-5-4-6-8-17/h4-12,20-24H,13H2,1-3H3/t20-,21-,22+,23-,24?/m1/s1
• InChIKey: WMDFAFFCJRGMPH-MLYSRARTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-(4-phenoxyphenoxy)oxan-3-yl acetate
• IUPAC Traditional name: (3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(iodomethyl)-2-(4-phenoxyphenoxy)oxan-3-yl acetate

Database IDs

• PubChem SID: 164266687
• PubChem CID: 16403483

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0397334
• LogD (pH = 7.4): 4.0397334
• Log P: 4.0397334
• Molar Refractivity: 125.3158 cm^3
• Polarizability: 50.852863 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds