methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate

C18H21N3O12 — CID 59141583

IUPACmethyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1Cn1c(=O)n(CC2OC2C(=O)OC)c(=O)n(CC2OC2C(=O)OC)c1=O
InChIInChI=1S/C18H21N3O12/c1-28-13(22)10-7(31-10)4-19-16(25)20(5-8-11(32-8)14(23)29-2)18(27)21(17(19)26)6-9-12(33-9)15(24)30-3/h7-12H,4-6H2,1-3H3
InChIKeyIJSBRQBGCKEOEQ-UHFFFAOYSA-N
MW471.38 g/mol
LogP-4.01
Rot. Bonds9

About methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate

methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate (PubChem CID 59141583) has the molecular formula C18H21N3O12 and a molecular weight of 471.38 g/mol. Its IUPAC name is methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate
PubChem CID59141583
Molecular FormulaC18H21N3O12
Molecular Weight471.38 g/mol
Exact Mass471.11
IUPAC Namemethyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1Cn1c(=O)n(CC2OC2C(=O)OC)c(=O)n(CC2OC2C(=O)OC)c1=O
InChIInChI=1S/C18H21N3O12/c1-28-13(22)10-7(31-10)4-19-16(25)20(5-8-11(32-8)14(23)29-2)18(27)21(17(19)26)6-9-12(33-9)15(24)30-3/h7-12H,4-6H2,1-3H3
InChIKeyIJSBRQBGCKEOEQ-UHFFFAOYSA-N
XLogP-4.01
TPSA182.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 5-4.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate (CID 59141583) is methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate is COC(=O)C1OC1Cn1c(=O)n(CC2OC2C(=O)OC)c(=O)n(CC2OC2C(=O)OC)c1=O.
What is the InChIKey of methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate?
The InChIKey is IJSBRQBGCKEOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O12/c1-28-13(22)10-7(31-10)4-19-16(25)20(5-8-11(32-8)14(23)29-2)18(27)21(17(19)26)6-9-12(33-9)15(24)30-3/h7-12H,4-6H2,1-3H3.
What are the key properties of methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate?
methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate has a molecular weight of 471.38 g/mol, XLogP of -4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis[(3-methoxycarbonyloxiran-2-yl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]oxirane-2-carboxylate is sourced from PubChem (CID 59141583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).