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

• ChemBase ID: 188385
• Molecular Formular: C18H20ClIO8
• Molecular Mass: 526.70407
• Monoisotopic Mass: 525.98914328
• SMILES: [C@H]1([C@H]([C@@H](C(OC1Oc1ccc(Cl)cc1)CI)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: ICC1OC(Oc2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H20ClIO8/c1-9(21)24-15-14(8-20)28-18(27-13-6-4-12(19)5-7-13)17(26-11(3)23)16(15)25-10(2)22/h4-7,14-18H,8H2,1-3H3/t14?,15-,16+,17-,18?/m1/s1
• InChIKey: JYQSZRQLYLAOEK-ONWVLEABSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244295
• PubChem CID: 16397066

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1434908
• LogD (pH = 7.4): 3.1434908
• Log P: 3.1434908
• Molar Refractivity: 103.8798 cm^3
• Polarizability: 42.62967 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds