2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C16H25N3O11 — CID 59503056

IUPAC2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCn1c(=O)n(CCC(=O)OCC(O)CO)c(=O)n(CCC(=O)OCC(O)CO)c1=O
InChIInChI=1S/C16H25N3O11/c1-17-14(26)18(4-2-12(24)29-8-10(22)6-20)16(28)19(15(17)27)5-3-13(25)30-9-11(23)7-21/h10-11,20-23H,2-9H2,1H3
InChIKeyUGWSCLNHLXIMTF-UHFFFAOYSA-N
MW435.39 g/mol
LogP-4.72
Rot. Bonds12

About 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 59503056) has the molecular formula C16H25N3O11 and a molecular weight of 435.39 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID59503056
Molecular FormulaC16H25N3O11
Molecular Weight435.39 g/mol
Exact Mass435.15
IUPAC Name2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCn1c(=O)n(CCC(=O)OCC(O)CO)c(=O)n(CCC(=O)OCC(O)CO)c1=O
InChIInChI=1S/C16H25N3O11/c1-17-14(26)18(4-2-12(24)29-8-10(22)6-20)16(28)19(15(17)27)5-3-13(25)30-9-11(23)7-21/h10-11,20-23H,2-9H2,1H3
InChIKeyUGWSCLNHLXIMTF-UHFFFAOYSA-N
XLogP-4.72
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 5-4.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

2,3-dihydroxypropyl 4-oxopentanoate;hydrate
CID 87111192
2,3-dihydroxypropyl butanoate
CID 175822551
[(2S)-2,3-dihydroxypropyl] 3-pyrrolidin-1-ylpropanoate
CID 164815639
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 163864329
methyl 3-[3-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate;methyl 3-[3-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate;methyl 3-[3-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate;methyl 3-[3-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate;methyl 3-[3-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-(3-oxo-3-prop-2-enoxypropyl)-1,3,5-triazinan-1-yl]propanoate
CID 160945651
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 131972202
2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 156627271
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 59503056) is 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is Cn1c(=O)n(CCC(=O)OCC(O)CO)c(=O)n(CCC(=O)OCC(O)CO)c1=O.
What is the InChIKey of 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is UGWSCLNHLXIMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O11/c1-17-14(26)18(4-2-12(24)29-8-10(22)6-20)16(28)19(15(17)27)5-3-13(25)30-9-11(23)7-21/h10-11,20-23H,2-9H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 435.39 g/mol, XLogP of -4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 59503056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).