9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate

C31H34N2O8 — CID 138706109

About 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate

9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate (PubChem CID 138706109) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate
• PubChem CID: 138706109
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate
• SMILES: CCC(C)C(C)C1CCC(n2cc(OCC(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C31H34N2O8/c1-4-18(2)19(3)25-13-14-27(40-25)33-15-26(29(35)32-30(33)36)38-17-28(34)41-31(37)39-16-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,18-19,24-25,27H,4,13-14,16-17H2,1-3H3,(H,32,35,36)
• InChIKey: DJRLHJUJLISRMN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate?

The IUPAC name of 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate (CID 138706109) is 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate.

What is the SMILES notation for 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate?

The canonical SMILES for 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate is CCC(C)C(C)C1CCC(n2cc(OCC(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)O1.

What is the InChIKey of 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate?

The InChIKey is DJRLHJUJLISRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-4-18(2)19(3)25-13-14-27(40-25)33-15-26(29(35)32-30(33)36)38-17-28(34)41-31(37)39-16-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,18-19,24-25,27H,4,13-14,16-17H2,1-3H3,(H,32,35,36).

What are the key properties of 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate?

9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate has a molecular weight of 562.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethoxycarbonyl 2-[1-[5-(3-methylpentan-2-yl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate is sourced from PubChem (CID 138706109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).