4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one

C23H33NO5 — CID 123592879

IUPAC4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOC(O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(COC)CC2
InChIInChI=1S/C23H33NO5/c1-6-28-22(26)29-20-19(18-15(3)11-14(2)12-16(18)4)21(25)24-23(20)9-7-17(8-10-23)13-27-5/h11-12,17,22,26H,6-10,13H2,1-5H3,(H,24,25)
InChIKeyXQMNJVDBDLRJHT-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.36
Rot. Bonds7

About 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one

4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 123592879) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID123592879
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOC(O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(COC)CC2
InChIInChI=1S/C23H33NO5/c1-6-28-22(26)29-20-19(18-15(3)11-14(2)12-16(18)4)21(25)24-23(20)9-7-17(8-10-23)13-27-5/h11-12,17,22,26H,6-10,13H2,1-5H3,(H,24,25)
InChIKeyXQMNJVDBDLRJHT-UHFFFAOYSA-N
XLogP3.36
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 162585767
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58385708
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
CID 59538238
ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
CID 142800816
2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
CID 22896377
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775
[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
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 123592879) is 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one is CCOC(O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(COC)CC2.
What is the InChIKey of 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is XQMNJVDBDLRJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-6-28-22(26)29-20-19(18-15(3)11-14(2)12-16(18)4)21(25)24-23(20)9-7-17(8-10-23)13-27-5/h11-12,17,22,26H,6-10,13H2,1-5H3,(H,24,25).
What are the key properties of 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 403.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 123592879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).