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

• ChemBase ID: 188472
• Molecular Formular: C19H23IO9
• Molecular Mass: 522.28499
• Monoisotopic Mass: 522.03868032
• SMILES: [C@H]1([C@H]([C@@H](C(OC1Oc1ccc(cc1)OC)CI)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: ICC1OC(Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H23IO9/c1-10(21)25-16-15(9-20)29-19(28-14-7-5-13(24-4)6-8-14)18(27-12(3)23)17(16)26-11(2)22/h5-8,15-19H,9H2,1-4H3/t15?,16-,17+,18-,19?/m1/s1
• InChIKey: QETVSUSOCBMKSO-FRPQEJHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244382
• PubChem CID: 16397105

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3817747
• LogD (pH = 7.4): 2.3817747
• Log P: 2.3817747
• Molar Refractivity: 105.5382 cm^3
• Polarizability: 43.217693 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds