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

C20H31N3O12 — CID 58013513

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4-trihydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)CC(=O)OC)c1=O
InChIInChI=1S/C20H31N3O12/c1-4-6-21-18(31)22(8-11(24)5-2)20(33)23(19(21)32)9-12(25)10-35-17(30)16(29)15(28)13(26)7-14(27)34-3/h4,11-13,15-16,24-26,28-29H,1,5-10H2,2-3H3
InChIKeyVGGFBRPWXODLND-UHFFFAOYSA-N
MW505.48 g/mol
LogP-4.32
Rot. Bonds14

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

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4-trihydroxyhexanedioate (PubChem CID 58013513) has the molecular formula C20H31N3O12 and a molecular weight of 505.48 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] 6-O-methyl 2,3,4-trihydroxyhexanedioate.

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] 6-O-methyl 2,3,4-trihydroxyhexanedioate
PubChem CID58013513
Molecular FormulaC20H31N3O12
Molecular Weight505.48 g/mol
Exact Mass505.19
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4-trihydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)CC(=O)OC)c1=O
InChIInChI=1S/C20H31N3O12/c1-4-6-21-18(31)22(8-11(24)5-2)20(33)23(19(21)32)9-12(25)10-35-17(30)16(29)15(28)13(26)7-14(27)34-3/h4,11-13,15-16,24-26,28-29H,1,5-10H2,2-3H3
InChIKeyVGGFBRPWXODLND-UHFFFAOYSA-N
XLogP-4.32
TPSA219.75 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 5-4.32
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] 6-O-methyl 2,3,4-trihydroxyhexanedioate 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] 6-O-methyl 2,3,4-trihydroxyhexanedioate?
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] 6-O-methyl 2,3,4-trihydroxyhexanedioate (CID 58013513) is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4-trihydroxyhexanedioate.
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] 6-O-methyl 2,3,4-trihydroxyhexanedioate?
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] 6-O-methyl 2,3,4-trihydroxyhexanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(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] 6-O-methyl 2,3,4-trihydroxyhexanedioate?
The InChIKey is VGGFBRPWXODLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O12/c1-4-6-21-18(31)22(8-11(24)5-2)20(33)23(19(21)32)9-12(25)10-35-17(30)16(29)15(28)13(26)7-14(27)34-3/h4,11-13,15-16,24-26,28-29H,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] 6-O-methyl 2,3,4-trihydroxyhexanedioate?
1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4-trihydroxyhexanedioate has a molecular weight of 505.48 g/mol, XLogP of -4.32, 14 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] 6-O-methyl 2,3,4-trihydroxyhexanedioate is sourced from PubChem (CID 58013513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).