4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate

C24H31N3O9 — CID 139212547

IUPAC4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate
SMILESCC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCc1cn[nH]n1)C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C24H31N3O9/c1-16(2)22(31)36-15-24(3,23(32)34-13-19(28)17-7-5-4-6-8-17)14-35-21(30)10-9-20(29)33-12-18-11-25-27-26-18/h4-8,11,16,19,28H,9-10,12-15H2,1-3H3,(H,25,26,27)
InChIKeyPSZRMKWIBBYWSR-UHFFFAOYSA-N
MW505.52 g/mol
LogP1.65
Rot. Bonds14

About 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate

4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate (PubChem CID 139212547) has the molecular formula C24H31N3O9 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate
PubChem CID139212547
Molecular FormulaC24H31N3O9
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Name4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate
SMILESCC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCc1cn[nH]n1)C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C24H31N3O9/c1-16(2)22(31)36-15-24(3,23(32)34-13-19(28)17-7-5-4-6-8-17)14-35-21(30)10-9-20(29)33-12-18-11-25-27-26-18/h4-8,11,16,19,28H,9-10,12-15H2,1-3H3,(H,25,26,27)
InChIKeyPSZRMKWIBBYWSR-UHFFFAOYSA-N
XLogP1.65
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
1,2-diphenyl-3-(2H-triazol-4-yl)propane-1,2-diol
CID 70380603
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
2-phenylpropyl 2-methylpropanoate
CID 576240
2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid
CID 139212548
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
4-(phenylmethoxymethyl)-2H-triazole
CID 12990357
1-phenyl-2-(1-phenylethoxy)ethanol
CID 57324442
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
[1-[(E)-[1-(2-methylpropanoyloxy)-1-phenylethyl]diazenyl]-1-phenylethyl] 2-methylpropanoate
CID 15577795
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate?
The IUPAC name of 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate (CID 139212547) is 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate?
The canonical SMILES for 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate is CC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCc1cn[nH]n1)C(=O)OCC(O)c1ccccc1.
What is the InChIKey of 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate?
The InChIKey is PSZRMKWIBBYWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O9/c1-16(2)22(31)36-15-24(3,23(32)34-13-19(28)17-7-5-4-6-8-17)14-35-21(30)10-9-20(29)33-12-18-11-25-27-26-18/h4-8,11,16,19,28H,9-10,12-15H2,1-3H3,(H,25,26,27).
What are the key properties of 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate?
4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate has a molecular weight of 505.52 g/mol, XLogP of 1.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate is sourced from PubChem (CID 139212547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).