[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C29H37NO9 — CID 159011536

About [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 159011536) has the molecular formula C29H37NO9 and a molecular weight of 543.61 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 159011536
• Molecular Formula: C29H37NO9
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1cccc(O[C@H](C2CCCC2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(C)=O)c1
• InChI: InChI=1S/C29H37NO9/c1-18(15-24(32)26-28(37-17-36-20(3)31)25(35-5)13-14-30-26)29(33)38-19(2)27(21-9-6-7-10-21)39-23-12-8-11-22(16-23)34-4/h8,11-14,16,18-19,21,27H,6-7,9-10,15,17H2,1-5H3/t18-,19+,27+/m1/s1
• InChIKey: JSNYACMHIAJRQY-RYTUXRKISA-N
• XLogP: 4.78
• TPSA: 119.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 159011536) is [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1cccc(O[C@H](C2CCCC2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(C)=O)c1.

What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is JSNYACMHIAJRQY-RYTUXRKISA-N. The full InChI is InChI=1S/C29H37NO9/c1-18(15-24(32)26-28(37-17-36-20(3)31)25(35-5)13-14-30-26)29(33)38-19(2)27(21-9-6-7-10-21)39-23-12-8-11-22(16-23)34-4/h8,11-14,16,18-19,21,27H,6-7,9-10,15,17H2,1-5H3/t18-,19+,27+/m1/s1.

What are the key properties of [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 543.61 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159011536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).