[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate

C21H26N2O7 — CID 10873462

IUPAC[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(C)(C)C(=O)[C@H]1CC(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)18(26)13-9-16(25)22-20(28)23(13)17-10-14(24)15(30-17)11-29-19(27)12-7-5-4-6-8-12/h4-8,13-15,17,24H,9-11H2,1-3H3,(H,22,25,28)/t13-,14+,15-,17-/m1/s1
InChIKeyHUXDYADXMZCUFZ-JYYAWHABSA-N
MW418.45 g/mol
LogP1.25
Rot. Bonds5

About [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 10873462) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID10873462
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(C)(C)C(=O)[C@H]1CC(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)18(26)13-9-16(25)22-20(28)23(13)17-10-14(24)15(30-17)11-29-19(27)12-7-5-4-6-8-12/h4-8,13-15,17,24H,9-11H2,1-3H3,(H,22,25,28)/t13-,14+,15-,17-/m1/s1
InChIKeyHUXDYADXMZCUFZ-JYYAWHABSA-N
XLogP1.25
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 101249202
[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 178185965
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate (CID 10873462) is [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate is CC(C)(C)C(=O)[C@H]1CC(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is HUXDYADXMZCUFZ-JYYAWHABSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)18(26)13-9-16(25)22-20(28)23(13)17-10-14(24)15(30-17)11-29-19(27)12-7-5-4-6-8-12/h4-8,13-15,17,24H,9-11H2,1-3H3,(H,22,25,28)/t13-,14+,15-,17-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 418.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10873462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).