[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate

C30H40FNO8 — CID 158055405

About [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate

[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate (PubChem CID 158055405) has the molecular formula C30H40FNO8 and a molecular weight of 561.65 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
• PubChem CID: 158055405
• Molecular Formula: C30H40FNO8
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.27
• IUPAC Name: [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
• SMILES: CCC(CC)[C@@H](Oc1ccc(F)cc1)[C@H](C)OC(=O)[C@@H](CC(=O)c1nccc(OC)c1OCOC(C)=O)C(C)C
• InChI: InChI=1S/C30H40FNO8/c1-8-21(9-2)28(40-23-12-10-22(31)11-13-23)19(5)39-30(35)24(18(3)4)16-25(34)27-29(38-17-37-20(6)33)26(36-7)14-15-32-27/h10-15,18-19,21,24,28H,8-9,16-17H2,1-7H3/t19-,24-,28-/m0/s1
• InChIKey: FJZIPGZEXKSNOV-LLIYUYTPSA-N
• XLogP: 5.79
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The IUPAC name of [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate (CID 158055405) is [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate.

What is the SMILES notation for [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The canonical SMILES for [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate is CCC(CC)[C@@H](Oc1ccc(F)cc1)[C@H](C)OC(=O)[C@@H](CC(=O)c1nccc(OC)c1OCOC(C)=O)C(C)C.

What is the InChIKey of [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The InChIKey is FJZIPGZEXKSNOV-LLIYUYTPSA-N. The full InChI is InChI=1S/C30H40FNO8/c1-8-21(9-2)28(40-23-12-10-22(31)11-13-23)19(5)39-30(35)24(18(3)4)16-25(34)27-29(38-17-37-20(6)33)26(36-7)14-15-32-27/h10-15,18-19,21,24,28H,8-9,16-17H2,1-7H3/t19-,24-,28-/m0/s1.

What are the key properties of [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 561.65 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 158055405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).