2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate

C25H40N2O9 — CID 90137263

IUPAC2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(O)COC(=O)C1CCCCC1C(=O)O[C@@H](C)C(O)CN1C(=O)N(C)C(=O)C(CC)(CC)C1=O
InChIInChI=1S/C25H40N2O9/c1-6-16(28)14-35-20(30)17-11-9-10-12-18(17)21(31)36-15(4)19(29)13-27-23(33)25(7-2,8-3)22(32)26(5)24(27)34/h15-19,28-29H,6-14H2,1-5H3/t15-,16?,17?,18?,19?/m0/s1
InChIKeyLDAGENVZLJDHMR-OPRRPXDXSA-N
MW512.60 g/mol
LogP1.63
Rot. Bonds11

About 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate

2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate (PubChem CID 90137263) has the molecular formula C25H40N2O9 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate
PubChem CID90137263
Molecular FormulaC25H40N2O9
Molecular Weight512.60 g/mol
Exact Mass512.27
IUPAC Name2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(O)COC(=O)C1CCCCC1C(=O)O[C@@H](C)C(O)CN1C(=O)N(C)C(=O)C(CC)(CC)C1=O
InChIInChI=1S/C25H40N2O9/c1-6-16(28)14-35-20(30)17-11-9-10-12-18(17)21(31)36-15(4)19(29)13-27-23(33)25(7-2,8-3)22(32)26(5)24(27)34/h15-19,28-29H,6-14H2,1-5H3/t15-,16?,17?,18?,19?/m0/s1
InChIKeyLDAGENVZLJDHMR-OPRRPXDXSA-N
XLogP1.63
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate (CID 90137263) is 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate is CCC(O)COC(=O)C1CCCCC1C(=O)O[C@@H](C)C(O)CN1C(=O)N(C)C(=O)C(CC)(CC)C1=O.
What is the InChIKey of 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is LDAGENVZLJDHMR-OPRRPXDXSA-N. The full InChI is InChI=1S/C25H40N2O9/c1-6-16(28)14-35-20(30)17-11-9-10-12-18(17)21(31)36-15(4)19(29)13-27-23(33)25(7-2,8-3)22(32)26(5)24(27)34/h15-19,28-29H,6-14H2,1-5H3/t15-,16?,17?,18?,19?/m0/s1.
What are the key properties of 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?
2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 512.60 g/mol, XLogP of 1.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2S)-4-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-hydroxybutan-2-yl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 90137263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).