1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate

C30H43N3O9 — CID 146332631

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)c2cccc(C(=O)OC(C)(CC)CC)c2)c(=O)n(CC(O)C(C)(C)CC)c1=O
InChIInChI=1S/C30H43N3O9/c1-8-15-31-26(38)32(28(40)33(27(31)39)18-23(35)29(5,6)9-2)17-22(34)19-41-24(36)20-13-12-14-21(16-20)25(37)42-30(7,10-3)11-4/h8,12-14,16,22-23,34-35H,1,9-11,15,17-19H2,2-7H3
InChIKeyZQRNIFHEVWZKQP-UHFFFAOYSA-N
MW589.69 g/mol
LogP2.11
Rot. Bonds15

About 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate

1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate (PubChem CID 146332631) has the molecular formula C30H43N3O9 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate
PubChem CID146332631
Molecular FormulaC30H43N3O9
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)c2cccc(C(=O)OC(C)(CC)CC)c2)c(=O)n(CC(O)C(C)(C)CC)c1=O
InChIInChI=1S/C30H43N3O9/c1-8-15-31-26(38)32(28(40)33(27(31)39)18-23(35)29(5,6)9-2)17-22(34)19-41-24(36)20-13-12-14-21(16-20)25(37)42-30(7,10-3)11-4/h8,12-14,16,22-23,34-35H,1,9-11,15,17-19H2,2-7H3
InChIKeyZQRNIFHEVWZKQP-UHFFFAOYSA-N
XLogP2.11
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate (CID 146332631) is 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate is C=CCn1c(=O)n(CC(O)COC(=O)c2cccc(C(=O)OC(C)(CC)CC)c2)c(=O)n(CC(O)C(C)(C)CC)c1=O.
What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate?
The InChIKey is ZQRNIFHEVWZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O9/c1-8-15-31-26(38)32(28(40)33(27(31)39)18-23(35)29(5,6)9-2)17-22(34)19-41-24(36)20-13-12-14-21(16-20)25(37)42-30(7,10-3)11-4/h8,12-14,16,22-23,34-35H,1,9-11,15,17-19H2,2-7H3.
What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate?
1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate has a molecular weight of 589.69 g/mol, XLogP of 2.11, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 146332631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).