1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane

C27H38FN2O7P — CID 156803951

About 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane

1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane (PubChem CID 156803951) has the molecular formula C27H38FN2O7P and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane.

Molecular Properties

• Compound Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
• PubChem CID: 156803951
• Molecular Formula: C27H38FN2O7P
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
• SMILES: CC.CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(OCC1CCC(n3cc(C=O)c(=O)[nH]c3=O)O1)O2
• InChI: InChI=1S/C25H32FN2O7P.C2H6/c1-24(2,3)17-9-18(25(4,5)6)21-16(20(17)26)13-33-36(35-21)32-12-15-7-8-19(34-15)28-10-14(11-29)22(30)27-23(28)31;1-2/h9-11,15,19H,7-8,12-13H2,1-6H3,(H,27,30,31);1-2H3
• InChIKey: KWZUTDYALISQHD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane?

The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane (CID 156803951) is 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane.

What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane?

The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane is CC.CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(OCC1CCC(n3cc(C=O)c(=O)[nH]c3=O)O1)O2.

What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane?

The InChIKey is KWZUTDYALISQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN2O7P.C2H6/c1-24(2,3)17-9-18(25(4,5)6)21-16(20(17)26)13-33-36(35-21)32-12-15-7-8-19(34-15)28-10-14(11-29)22(30)27-23(28)31;1-2/h9-11,15,19H,7-8,12-13H2,1-6H3,(H,27,30,31);1-2H3.

What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane?

1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane has a molecular weight of 552.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane is sourced from PubChem (CID 156803951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).