[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate

C14H19N3O8 — CID 58788738

IUPAC[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-8(18)23-5-9(19)2-15-12(20)16(3-10-6-24-10)14(22)17(13(15)21)4-11-7-25-11/h9-11,19H,2-7H2,1H3
InChIKeyDIIMRKNRCLCOIG-UHFFFAOYSA-N
MW357.32 g/mol
LogP-3.11
Rot. Bonds8

About [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate

[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate (PubChem CID 58788738) has the molecular formula C14H19N3O8 and a molecular weight of 357.32 g/mol. Its IUPAC name is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
PubChem CID58788738
Molecular FormulaC14H19N3O8
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-8(18)23-5-9(19)2-15-12(20)16(3-10-6-24-10)14(22)17(13(15)21)4-11-7-25-11/h9-11,19H,2-7H2,1H3
InChIKeyDIIMRKNRCLCOIG-UHFFFAOYSA-N
XLogP-3.11
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 5-3.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289328
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-(2,3-dihydroxypropyl)-3,5-bis(oxiranylmethyl)-
CID 13146104
[3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate
CID 15180946
[1-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-hydroxypropyl] propanoate
CID 20495783
1-(2-Hydroxy-3-propoxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 20495788
[3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate
CID 21400126
3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate
CID 22166286
[3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
CID 56836718
[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
[1-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
CID 57021521
[3-[3,5-Bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate
CID 57267677
1,3-Bis(2,3-dihydroxypropyl)-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 59245456

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate (CID 58788738) is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate is CC(=O)OCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The InChIKey is DIIMRKNRCLCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8/c1-8(18)23-5-9(19)2-15-12(20)16(3-10-6-24-10)14(22)17(13(15)21)4-11-7-25-11/h9-11,19H,2-7H2,1H3.
What are the key properties of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate has a molecular weight of 357.32 g/mol, XLogP of -3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 58788738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).