[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate

C40H42FNO8 — CID 170404848

About [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate

[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate (PubChem CID 170404848) has the molecular formula C40H42FNO8 and a molecular weight of 683.77 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
• PubChem CID: 170404848
• Molecular Formula: C40H42FNO8
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.29
• IUPAC Name: [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
• SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)O[C@@H]1CC(C)C
• InChI: InChI=1S/C40H42FNO8/c1-25(2)22-34-35(46-4)36(49-38(44)28-12-7-5-8-13-28)37(50-39(45)29-14-9-6-10-15-29)40(48-34)47-32-19-18-27(20-21-42-26(3)43)33(24-32)30-16-11-17-31(41)23-30/h5-19,23-25,34-37,40H,20-22H2,1-4H3,(H,42,43)/t34-,35+,36-,37-,40?/m1/s1
• InChIKey: HFWRWLWFJAJLDO-IGQJVVEKSA-N
• XLogP: 6.79
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate?

The IUPAC name of [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate (CID 170404848) is [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate is CO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)O[C@@H]1CC(C)C.

What is the InChIKey of [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate?

The InChIKey is HFWRWLWFJAJLDO-IGQJVVEKSA-N. The full InChI is InChI=1S/C40H42FNO8/c1-25(2)22-34-35(46-4)36(49-38(44)28-12-7-5-8-13-28)37(50-39(45)29-14-9-6-10-15-29)40(48-34)47-32-19-18-27(20-21-42-26(3)43)33(24-32)30-16-11-17-31(41)23-30/h5-19,23-25,34-37,40H,20-22H2,1-4H3,(H,42,43)/t34-,35+,36-,37-,40?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate?

[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate has a molecular weight of 683.77 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate is sourced from PubChem (CID 170404848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).