methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

C29H51NO6 — CID 162977306

About methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 162977306) has the molecular formula C29H51NO6 and a molecular weight of 509.73 g/mol. Its IUPAC name is methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
• PubChem CID: 162977306
• Molecular Formula: C29H51NO6
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.37
• IUPAC Name: methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O
• InChI: InChI=1S/C29H51NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h23-24,26,32H,4-22H2,1-3H3/t23-,24+,26+,29-/m1/s1
• InChIKey: MZRXNNCEHLYRCC-JNCGJTRXSA-N
• XLogP: 5.70
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (CID 162977306) is methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O.

What is the InChIKey of methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?

The InChIKey is MZRXNNCEHLYRCC-JNCGJTRXSA-N. The full InChI is InChI=1S/C29H51NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h23-24,26,32H,4-22H2,1-3H3/t23-,24+,26+,29-/m1/s1.

What are the key properties of methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?

methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 509.73 g/mol, XLogP of 5.70, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 162977306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).