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

C21H34N2O6 — CID 44582047

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C21H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-18(24)27-15-19-28-14-17(29-19)23-13-16(2)20(25)22-21(23)26/h13,17,19H,3-12,14-15H2,1-2H3,(H,22,25,26)/t17-,19-/m1/s1
InChIKeyXUDRDDAIWNHOEG-IEBWSBKVSA-N
MW410.51 g/mol
LogP3.18
Rot. Bonds13

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

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate (PubChem CID 44582047) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate
PubChem CID44582047
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C21H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-18(24)27-15-19-28-14-17(29-19)23-13-16(2)20(25)22-21(23)26/h13,17,19H,3-12,14-15H2,1-2H3,(H,22,25,26)/t17-,19-/m1/s1
InChIKeyXUDRDDAIWNHOEG-IEBWSBKVSA-N
XLogP3.18
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.18
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 dodecanoate?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate (CID 44582047) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=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 dodecanoate?
The InChIKey is XUDRDDAIWNHOEG-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-18(24)27-15-19-28-14-17(29-19)23-13-16(2)20(25)22-21(23)26/h13,17,19H,3-12,14-15H2,1-2H3,(H,22,25,26)/t17-,19-/m1/s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dodecanoate has a molecular weight of 410.51 g/mol, XLogP of 3.18, 13 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 dodecanoate is sourced from PubChem (CID 44582047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).