[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C26H29Cl2NO8 — CID 158090922

About [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 158090922) has the molecular formula C26H29Cl2NO8 and a molecular weight of 554.42 g/mol. Its IUPAC name is [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 158090922
• Molecular Formula: C26H29Cl2NO8
• Molecular Weight: 554.42 g/mol
• Exact Mass: 553.13
• IUPAC Name: [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: C=CC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OCOC(C)=O
• InChI: InChI=1S/C26H29Cl2NO8/c1-6-7-21(37-22-9-8-18(27)13-19(22)28)16(3)36-26(32)15(2)12-20(31)24-25(35-14-34-17(4)30)23(33-5)10-11-29-24/h6,8-11,13,15-16,21H,1,7,12,14H2,2-5H3/t15-,16+,21-/m1/s1
• InChIKey: FOBXZAQFRCBWAT-VWKPWSFCSA-N
• XLogP: 5.46
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	5.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 158090922) is [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is C=CC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is FOBXZAQFRCBWAT-VWKPWSFCSA-N. The full InChI is InChI=1S/C26H29Cl2NO8/c1-6-7-21(37-22-9-8-18(27)13-19(22)28)16(3)36-26(32)15(2)12-20(31)24-25(35-14-34-17(4)30)23(33-5)10-11-29-24/h6,8-11,13,15-16,21H,1,7,12,14H2,2-5H3/t15-,16+,21-/m1/s1.

What are the key properties of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 554.42 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158090922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).