1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate

C19H31N3O11 — CID 58013519

IUPAC1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCCCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C19H31N3O11/c1-4-6-7-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)14(26)13(25)15(27)32-3/h11-14,23-26H,4-10H2,1-3H3
InChIKeySBHCQOLBVAKQBX-UHFFFAOYSA-N
MW477.47 g/mol
LogP-3.46
Rot. Bonds13

About 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate

1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate (PubChem CID 58013519) has the molecular formula C19H31N3O11 and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
PubChem CID58013519
Molecular FormulaC19H31N3O11
Molecular Weight477.47 g/mol
Exact Mass477.20
IUPAC Name1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCCCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C19H31N3O11/c1-4-6-7-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)14(26)13(25)15(27)32-3/h11-14,23-26H,4-10H2,1-3H3
InChIKeySBHCQOLBVAKQBX-UHFFFAOYSA-N
XLogP-3.46
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate (CID 58013519) is 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate is CCCCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O.
What is the InChIKey of 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The InChIKey is SBHCQOLBVAKQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O11/c1-4-6-7-20-17(29)21(8-11(23)5-2)19(31)22(18(20)30)9-12(24)10-33-16(28)14(26)13(25)15(27)32-3/h11-14,23-26H,4-10H2,1-3H3.
What are the key properties of 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate has a molecular weight of 477.47 g/mol, XLogP of -3.46, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[3-butyl-5-(2-hydroxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 58013519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).