[(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate

• ChemBase ID: 182640
• Molecular Formular: C22H29Cl3O13
• Molecular Mass: 607.81686
• Monoisotopic Mass: 606.06737403
• SMILES: C1(C(C(C(O1)CCl)OC(=O)C)OC(=O)C)(O[C@@H]1C(C([C@@H](C(O1)COC(=O)C)Cl)OC(=O)C)OC(=O)C)CCl
• Canonical SMILES: ClCC1OC(C(C1OC(=O)C)OC(=O)C)(CCl)O[C@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)Cl
• InChI: InChI=1S/C22H29Cl3O13/c1-9(26)31-7-15-16(25)18(33-11(3)28)19(34-12(4)29)21(36-15)38-22(8-24)20(35-13(5)30)17(32-10(2)27)14(6-23)37-22/h14-21H,6-8H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21-,22?/m1/s1
• InChIKey: WBOCSUAOZWICQT-KDKSGWCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164238550
• PubChem CID: 16395495

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.7405677
• LogD (pH = 7.4): 1.7405677
• Log P: 1.7405677
• Molar Refractivity: 123.6846 cm^3
• Polarizability: 51.910725 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds