1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate

C19H29N3O11 — CID 58013512

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)CC(=O)OC)c1=O
InChIInChI=1S/C19H29N3O11/c1-4-6-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)15(27)13(25)7-14(26)32-3/h4,11-13,15,23-25,27H,1,5-10H2,2-3H3
InChIKeyPPDZIITUGODQOH-UHFFFAOYSA-N
MW475.45 g/mol
LogP-3.68
Rot. Bonds13

About 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate (PubChem CID 58013512) has the molecular formula C19H29N3O11 and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate
PubChem CID58013512
Molecular FormulaC19H29N3O11
Molecular Weight475.45 g/mol
Exact Mass475.18
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)CC(=O)OC)c1=O
InChIInChI=1S/C19H29N3O11/c1-4-6-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)15(27)13(25)7-14(26)32-3/h4,11-13,15,23-25,27H,1,5-10H2,2-3H3
InChIKeyPPDZIITUGODQOH-UHFFFAOYSA-N
XLogP-3.68
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 5-3.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate (CID 58013512) is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)CC(=O)OC)c1=O.
What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate?
The InChIKey is PPDZIITUGODQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O11/c1-4-6-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)15(27)13(25)7-14(26)32-3/h4,11-13,15,23-25,27H,1,5-10H2,2-3H3.
What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate?
1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate has a molecular weight of 475.45 g/mol, XLogP of -3.68, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 5-O-methyl 2,3-dihydroxypentanedioate is sourced from PubChem (CID 58013512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).