1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate

C77H34N2O10 — CID 167551082

About 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate

1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate (PubChem CID 167551082) has the molecular formula C77H34N2O10 and a molecular weight of 1147.12 g/mol. Its IUPAC name is 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate
• PubChem CID: 167551082
• Molecular Formula: C77H34N2O10
• Molecular Weight: 1147.12 g/mol
• Exact Mass: 1146.22
• IUPAC Name: 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(COc2ccc3cc(COC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CC)ccc3c2)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1
• InChI: InChI=1S/C77H34N2O10/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52-84-69-55-65(56-70(58-69)85-53-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)62-86-68-49-48-66-54-64(46-47-67(66)57-68)61-87-74(80)50-51-75(81)89-72-59-73(88-71(72)7-3)79-60-63(4)76(82)78-77(79)83/h1-2,46-49,54-58,60,71-73H,7,50-51,59,61-62H2,3-4H3,(H,78,82,83)/t71-,72?,73-/m1/s1
• InChIKey: ZGQVLFSQEOLNQY-VVNHAPIYSA-N
• XLogP: 4.72
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.12
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate?

The IUPAC name of 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate (CID 167551082) is 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate.

What is the SMILES notation for 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate?

The canonical SMILES for 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(COc2ccc3cc(COC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CC)ccc3c2)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.

What is the InChIKey of 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate?

The InChIKey is ZGQVLFSQEOLNQY-VVNHAPIYSA-N. The full InChI is InChI=1S/C77H34N2O10/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52-84-69-55-65(56-70(58-69)85-53-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)62-86-68-49-48-66-54-64(46-47-67(66)57-68)61-87-74(80)50-51-75(81)89-72-59-73(88-71(72)7-3)79-60-63(4)76(82)78-77(79)83/h1-2,46-49,54-58,60,71-73H,7,50-51,59,61-62H2,3-4H3,(H,78,82,83)/t71-,72?,73-/m1/s1.

What are the key properties of 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate?

1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate has a molecular weight of 1147.12 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate is sourced from PubChem (CID 167551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).