4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate

C50H90N2O11 — CID 140867480

About 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate

4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 140867480) has the molecular formula C50H90N2O11 and a molecular weight of 895.27 g/mol. Its IUPAC name is 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
• PubChem CID: 140867480
• Molecular Formula: C50H90N2O11
• Molecular Weight: 895.27 g/mol
• Exact Mass: 894.65
• IUPAC Name: 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
• SMILES: CCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCC)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CCC(=O)OCCOC
• InChI: InChI=1S/C50H90N2O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-59-50(60-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63-43-39-45(52-40-42(3)48(55)51-49(52)56)62-44(43)41-61-47(54)34-33-46(53)58-38-37-57-4/h40,43-45,50H,5-39,41H2,1-4H3,(H,51,55,56)/t43?,44-,45-/m1/s1
• InChIKey: WANHPWPHOJSLNU-NTTWUBESSA-N
• XLogP: 11.31
• TPSA: 153.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.27
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate?

The IUPAC name of 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate (CID 140867480) is 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate.

What is the SMILES notation for 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate?

The canonical SMILES for 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate is CCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCC)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CCC(=O)OCCOC.

What is the InChIKey of 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate?

The InChIKey is WANHPWPHOJSLNU-NTTWUBESSA-N. The full InChI is InChI=1S/C50H90N2O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-59-50(60-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63-43-39-45(52-40-42(3)48(55)51-49(52)56)62-44(43)41-61-47(54)34-33-46(53)58-38-37-57-4/h40,43-45,50H,5-39,41H2,1-4H3,(H,51,55,56)/t43?,44-,45-/m1/s1.

What are the key properties of 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate?

4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 895.27 g/mol, XLogP of 11.31, 43 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 140867480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).