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 2,3,4-trihydroxypentanedioate

C19H29N3O12 — CID 58013514

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 2,3,4-trihydroxypentanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C19H29N3O12/c1-4-6-20-17(30)21(7-10(23)5-2)19(32)22(18(20)31)8-11(24)9-34-16(29)14(27)12(25)13(26)15(28)33-3/h4,10-14,23-27H,1,5-9H2,2-3H3
InChIKeySMPSRJIPEKBXPG-UHFFFAOYSA-N
MW491.45 g/mol
LogP-4.71
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 2,3,4-trihydroxypentanedioate

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 2,3,4-trihydroxypentanedioate (PubChem CID 58013514) has the molecular formula C19H29N3O12 and a molecular weight of 491.45 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 2,3,4-trihydroxypentanedioate.

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 2,3,4-trihydroxypentanedioate
PubChem CID58013514
Molecular FormulaC19H29N3O12
Molecular Weight491.45 g/mol
Exact Mass491.18
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 2,3,4-trihydroxypentanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C19H29N3O12/c1-4-6-20-17(30)21(7-10(23)5-2)19(32)22(18(20)31)8-11(24)9-34-16(29)14(27)12(25)13(26)15(28)33-3/h4,10-14,23-27H,1,5-9H2,2-3H3
InChIKeySMPSRJIPEKBXPG-UHFFFAOYSA-N
XLogP-4.71
TPSA219.75 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 5-4.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 2,3,4-trihydroxypentanedioate with MolForge

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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 2,3,4-trihydroxypentanedioate?
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 2,3,4-trihydroxypentanedioate (CID 58013514) 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 2,3,4-trihydroxypentanedioate.
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 2,3,4-trihydroxypentanedioate?
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 2,3,4-trihydroxypentanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=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 2,3,4-trihydroxypentanedioate?
The InChIKey is SMPSRJIPEKBXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O12/c1-4-6-20-17(30)21(7-10(23)5-2)19(32)22(18(20)31)8-11(24)9-34-16(29)14(27)12(25)13(26)15(28)33-3/h4,10-14,23-27H,1,5-9H2,2-3H3.
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 2,3,4-trihydroxypentanedioate?
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 2,3,4-trihydroxypentanedioate has a molecular weight of 491.45 g/mol, XLogP of -4.71, 13 rotatable bonds, 5 hydrogen bond donors, and 15 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 2,3,4-trihydroxypentanedioate is sourced from PubChem (CID 58013514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).