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

C25H42N2O6 — CID 44582048

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C25H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(28)31-19-23-32-18-21(33-23)27-17-20(2)24(29)26-25(27)30/h17,21,23H,3-16,18-19H2,1-2H3,(H,26,29,30)/t21-,23-/m1/s1
InChIKeyOEAMYIWCVJDXDV-FYYLOGMGSA-N
MW466.62 g/mol
LogP4.74
Rot. Bonds17

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

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate (PubChem CID 44582048) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate
PubChem CID44582048
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C25H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(28)31-19-23-32-18-21(33-23)27-17-20(2)24(29)26-25(27)30/h17,21,23H,3-16,18-19H2,1-2H3,(H,26,29,30)/t21-,23-/m1/s1
InChIKeyOEAMYIWCVJDXDV-FYYLOGMGSA-N
XLogP4.74
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.74
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 hexadecanoate?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate (CID 44582048) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=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 hexadecanoate?
The InChIKey is OEAMYIWCVJDXDV-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(28)31-19-23-32-18-21(33-23)27-17-20(2)24(29)26-25(27)30/h17,21,23H,3-16,18-19H2,1-2H3,(H,26,29,30)/t21-,23-/m1/s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hexadecanoate has a molecular weight of 466.62 g/mol, XLogP of 4.74, 17 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 hexadecanoate is sourced from PubChem (CID 44582048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).