1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate

C22H36N2O11 — CID 70942852

About 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate

1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate (PubChem CID 70942852) has the molecular formula C22H36N2O11 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate
• PubChem CID: 70942852
• Molecular Formula: C22H36N2O11
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.23
• IUPAC Name: 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate
• SMILES: CCC(C)(C)CC(O)CN1C(=O)CC(=O)N(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)C)C1=O
• InChI: InChI=1S/C22H36N2O11/c1-6-22(4,5)8-13(25)9-23-15(27)7-16(28)24(21(23)33)10-14(26)11-34-19(31)17(29)18(30)20(32)35-12(2)3/h12-14,17-18,25-26,29-30H,6-11H2,1-5H3
• InChIKey: FKHOZMBQZSCQQS-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 191.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate?

The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate (CID 70942852) is 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate.

What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate?

The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate is CCC(C)(C)CC(O)CN1C(=O)CC(=O)N(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)C)C1=O.

What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate?

The InChIKey is FKHOZMBQZSCQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O11/c1-6-22(4,5)8-13(25)9-23-15(27)7-16(28)24(21(23)33)10-14(26)11-34-19(31)17(29)18(30)20(32)35-12(2)3/h12-14,17-18,25-26,29-30H,6-11H2,1-5H3.

What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate?

1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate has a molecular weight of 504.53 g/mol, XLogP of -1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 70942852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).