2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate

C21H27NO5S — CID 22896377

IUPAC2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
SMILESCCOCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCSC2
InChIInChI=1S/C21H27NO5S/c1-5-25-7-8-26-20(24)27-18-17(16-14(3)10-13(2)11-15(16)4)19(23)22-21(18)6-9-28-12-21/h10-11H,5-9,12H2,1-4H3,(H,22,23)
InChIKeyNPHUNQAURRAKQY-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.52
Rot. Bonds6

About 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate

2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate (PubChem CID 22896377) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate.

Molecular Properties

Compound Name2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
PubChem CID22896377
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
SMILESCCOCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCSC2
InChIInChI=1S/C21H27NO5S/c1-5-25-7-8-26-20(24)27-18-17(16-14(3)10-13(2)11-15(16)4)19(23)22-21(18)6-9-28-12-21/h10-11H,5-9,12H2,1-4H3,(H,22,23)
InChIKeyNPHUNQAURRAKQY-UHFFFAOYSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate with MolForge

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Related Compounds

ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
(2,4-dimethylphenyl) 2-(2-ethoxyethoxy)ethyl carbonate
CID 118088602
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 46186802
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
CID 142800816
[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
CID 24826021
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
CID 59538258

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate?
The IUPAC name of 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate (CID 22896377) is 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate.
What is the SMILES notation for 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate?
The canonical SMILES for 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate is CCOCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCSC2.
What is the InChIKey of 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate?
The InChIKey is NPHUNQAURRAKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-25-7-8-26-20(24)27-18-17(16-14(3)10-13(2)11-15(16)4)19(23)22-21(18)6-9-28-12-21/h10-11H,5-9,12H2,1-4H3,(H,22,23).
What are the key properties of 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate?
2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate has a molecular weight of 405.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate is sourced from PubChem (CID 22896377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).