[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate

C17H26N2O6 — CID 44582046

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C17H26N2O6/c1-3-4-5-6-7-8-14(20)23-11-15-24-10-13(25-15)19-9-12(2)16(21)18-17(19)22/h9,13,15H,3-8,10-11H2,1-2H3,(H,18,21,22)/t13-,15-/m1/s1
InChIKeyVGCZOPNRYSOTAW-UKRRQHHQSA-N
MW354.40 g/mol
LogP1.62
Rot. Bonds9

About [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate (PubChem CID 44582046) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate
PubChem CID44582046
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C17H26N2O6/c1-3-4-5-6-7-8-14(20)23-11-15-24-10-13(25-15)19-9-12(2)16(21)18-17(19)22/h9,13,15H,3-8,10-11H2,1-2H3,(H,18,21,22)/t13-,15-/m1/s1
InChIKeyVGCZOPNRYSOTAW-UKRRQHHQSA-N
XLogP1.62
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate (CID 44582046) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate?
The InChIKey is VGCZOPNRYSOTAW-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-3-4-5-6-7-8-14(20)23-11-15-24-10-13(25-15)19-9-12(2)16(21)18-17(19)22/h9,13,15H,3-8,10-11H2,1-2H3,(H,18,21,22)/t13-,15-/m1/s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate has a molecular weight of 354.40 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl octanoate is sourced from PubChem (CID 44582046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).