1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C31H59NO8 — CID 68986301

About 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 68986301) has the molecular formula C31H59NO8 and a molecular weight of 573.81 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 68986301
• Molecular Formula: C31H59NO8
• Molecular Weight: 573.81 g/mol
• Exact Mass: 573.42
• IUPAC Name: 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• SMILES: CCCCOCC1OC(OC[C@H]2[C@H](O)C[C@H](CC)N2C(C)=O)C(OCCCC)C(OCCCC)C1OCCCC
• InChI: InChI=1S/C31H59NO8/c1-7-12-16-35-22-27-28(36-17-13-8-2)29(37-18-14-9-3)30(38-19-15-10-4)31(40-27)39-21-25-26(34)20-24(11-5)32(25)23(6)33/h24-31,34H,7-22H2,1-6H3/t24-,25-,26+,27?,28?,29?,30?,31?/m0/s1
• InChIKey: VAHGHCPEBFYJLR-BPMMOWGJSA-N
• XLogP: 4.86
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.81
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 68986301) is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is CCCCOCC1OC(OC[C@H]2[C@H](O)C[C@H](CC)N2C(C)=O)C(OCCCC)C(OCCCC)C1OCCCC.

What is the InChIKey of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The InChIKey is VAHGHCPEBFYJLR-BPMMOWGJSA-N. The full InChI is InChI=1S/C31H59NO8/c1-7-12-16-35-22-27-28(36-17-13-8-2)29(37-18-14-9-3)30(38-19-15-10-4)31(40-27)39-21-25-26(34)20-24(11-5)32(25)23(6)33/h24-31,34H,7-22H2,1-6H3/t24-,25-,26+,27?,28?,29?,30?,31?/m0/s1.

What are the key properties of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 573.81 g/mol, XLogP of 4.86, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 68986301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).