ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate

C26H42N2O7S — CID 171077075

IUPACethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C26H42N2O7S/c1-8-33-22(29)17-36(31,32)18-24(2,3)13-10-14-26(6,23(30)28-27-7)20-12-9-11-19(15-20)21-16-34-25(4,5)35-21/h9,11-12,15,21,27H,8,10,13-14,16-18H2,1-7H3,(H,28,30)
InChIKeyYYRTYGWHLZYSJE-UHFFFAOYSA-N
MW526.70 g/mol
LogP3.19
Rot. Bonds13

About ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate

ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate (PubChem CID 171077075) has the molecular formula C26H42N2O7S and a molecular weight of 526.70 g/mol. Its IUPAC name is ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate
PubChem CID171077075
Molecular FormulaC26H42N2O7S
Molecular Weight526.70 g/mol
Exact Mass526.27
IUPAC Nameethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(C2COC(C)(C)O2)c1
InChIInChI=1S/C26H42N2O7S/c1-8-33-22(29)17-36(31,32)18-24(2,3)13-10-14-26(6,23(30)28-27-7)20-12-9-11-19(15-20)21-16-34-25(4,5)35-21/h9,11-12,15,21,27H,8,10,13-14,16-18H2,1-7H3,(H,28,30)
InChIKeyYYRTYGWHLZYSJE-UHFFFAOYSA-N
XLogP3.19
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate?
The IUPAC name of ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate (CID 171077075) is ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)CC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(C2COC(C)(C)O2)c1.
What is the InChIKey of ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate?
The InChIKey is YYRTYGWHLZYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O7S/c1-8-33-22(29)17-36(31,32)18-24(2,3)13-10-14-26(6,23(30)28-27-7)20-12-9-11-19(15-20)21-16-34-25(4,5)35-21/h9,11-12,15,21,27H,8,10,13-14,16-18H2,1-7H3,(H,28,30).
What are the key properties of ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate?
ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate has a molecular weight of 526.70 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2,2,6-trimethyl-7-(2-methylhydrazinyl)-7-oxoheptyl]sulfonylacetate is sourced from PubChem (CID 171077075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).