[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate

C25H25N3O7 — CID 15612836

IUPAC[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](n3nc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O7/c1-14-4-8-17(9-5-14)23(30)33-13-20-19(35-24(31)18-10-6-15(2)7-11-18)12-21(34-20)28-25(32)26-22(29)16(3)27-28/h4-11,19-21H,12-13H2,1-3H3,(H,26,29,32)/t19-,20+,21-/m0/s1
InChIKeyAKMGTHWBBFIKGM-HBMCJLEFSA-N
MW479.49 g/mol
LogP2.23
Rot. Bonds6

About [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15612836) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID15612836
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](n3nc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O7/c1-14-4-8-17(9-5-14)23(30)33-13-20-19(35-24(31)18-10-6-15(2)7-11-18)12-21(34-20)28-25(32)26-22(29)16(3)27-28/h4-11,19-21H,12-13H2,1-3H3,(H,26,29,32)/t19-,20+,21-/m0/s1
InChIKeyAKMGTHWBBFIKGM-HBMCJLEFSA-N
XLogP2.23
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 15612836) is [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](n3nc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is AKMGTHWBBFIKGM-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-14-4-8-17(9-5-14)23(30)33-13-20-19(35-24(31)18-10-6-15(2)7-11-18)12-21(34-20)28-25(32)26-22(29)16(3)27-28/h4-11,19-21H,12-13H2,1-3H3,(H,26,29,32)/t19-,20+,21-/m0/s1.
What are the key properties of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 479.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15612836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).