[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C25H35NO4S — CID 11442190

IUPAC[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCOC1CCC2(CC1)C(OC(=O)C(C)(C)C)=C(c1c(C)cc(C)cc1C)C(=O)N2SC
InChIInChI=1S/C25H35NO4S/c1-15-13-16(2)19(17(3)14-15)20-21(30-23(28)24(4,5)6)25(26(31-8)22(20)27)11-9-18(29-7)10-12-25/h13-14,18H,9-12H2,1-8H3
InChIKeyZOBOFJJMCKJCTH-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.36
Rot. Bonds4

About [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 11442190) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID11442190
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCOC1CCC2(CC1)C(OC(=O)C(C)(C)C)=C(c1c(C)cc(C)cc1C)C(=O)N2SC
InChIInChI=1S/C25H35NO4S/c1-15-13-16(2)19(17(3)14-15)20-21(30-23(28)24(4,5)6)25(26(31-8)22(20)27)11-9-18(29-7)10-12-25/h13-14,18H,9-12H2,1-8H3
InChIKeyZOBOFJJMCKJCTH-UHFFFAOYSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 11442190) is [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is COC1CCC2(CC1)C(OC(=O)C(C)(C)C)=C(c1c(C)cc(C)cc1C)C(=O)N2SC.
What is the InChIKey of [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is ZOBOFJJMCKJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-15-13-16(2)19(17(3)14-15)20-21(30-23(28)24(4,5)6)25(26(31-8)22(20)27)11-9-18(29-7)10-12-25/h13-14,18H,9-12H2,1-8H3.
What are the key properties of [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 445.63 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11442190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).