[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate

C24H35N3O12 — CID 56836719

IUPAC[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC
InChIInChI=1S/C24H35N3O12/c1-5-18(28)36-13-16(38-20(30)7-3)10-26-22(32)25(9-15-12-35-15)23(33)27(24(26)34)11-17(39-21(31)8-4)14-37-19(29)6-2/h15-17H,5-14H2,1-4H3
InChIKeyBPHRXHBZNHHSIV-UHFFFAOYSA-N
MW557.55 g/mol
LogP-0.88
Rot. Bonds16

About [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate

[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (PubChem CID 56836719) has the molecular formula C24H35N3O12 and a molecular weight of 557.55 g/mol. Its IUPAC name is [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
PubChem CID56836719
Molecular FormulaC24H35N3O12
Molecular Weight557.55 g/mol
Exact Mass557.22
IUPAC Name[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC
InChIInChI=1S/C24H35N3O12/c1-5-18(28)36-13-16(38-20(30)7-3)10-26-22(32)25(9-15-12-35-15)23(33)27(24(26)34)11-17(39-21(31)8-4)14-37-19(29)6-2/h15-17H,5-14H2,1-4H3
InChIKeyBPHRXHBZNHHSIV-UHFFFAOYSA-N
XLogP-0.88
TPSA183.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 5-0.88
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 [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (CID 56836719) is [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC(COC(=O)CC)OC(=O)CC)c1=O)OC(=O)CC.
What is the InChIKey of [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The InChIKey is BPHRXHBZNHHSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O12/c1-5-18(28)36-13-16(38-20(30)7-3)10-26-22(32)25(9-15-12-35-15)23(33)27(24(26)34)11-17(39-21(31)8-4)14-37-19(29)6-2/h15-17H,5-14H2,1-4H3.
What are the key properties of [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
[3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate has a molecular weight of 557.55 g/mol, XLogP of -0.88, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2,3-di(propanoyloxy)propyl]-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 56836719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).