3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

C23H33NO6 — CID 139860097

IUPAC3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCOC1CCC2(CC1)C(O)=C(c1c(C)cccc1C)C(=O)N2OCOCC
InChIInChI=1S/C23H33NO6/c1-5-27-14-29-18-10-12-23(13-11-18)21(25)20(19-16(3)8-7-9-17(19)4)22(26)24(23)30-15-28-6-2/h7-9,18,25H,5-6,10-15H2,1-4H3
InChIKeyWPANGCXYOBUZPK-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.03
Rot. Bonds9

About 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 139860097) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID139860097
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCOC1CCC2(CC1)C(O)=C(c1c(C)cccc1C)C(=O)N2OCOCC
InChIInChI=1S/C23H33NO6/c1-5-27-14-29-18-10-12-23(13-11-18)21(25)20(19-16(3)8-7-9-17(19)4)22(26)24(23)30-15-28-6-2/h7-9,18,25H,5-6,10-15H2,1-4H3
InChIKeyWPANGCXYOBUZPK-UHFFFAOYSA-N
XLogP4.03
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 139919779
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-1-azaspiro[4.5]dec-3-en-2-one
CID 139859670
[3-(2,6-dimethylphenyl)-1-(ethoxymethoxy)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139919798
2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 101256781
3-(2-chlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
CID 139919790
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one
CID 139859742
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
CID 139859661
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
8-ethoxy-4-hydroxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 59562770
3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428060
[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428093
[3-(2,6-dimethylphenyl)-8-methoxy-1-(1-methoxyethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139860160

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 139860097) is 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is CCOCOC1CCC2(CC1)C(O)=C(c1c(C)cccc1C)C(=O)N2OCOCC.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is WPANGCXYOBUZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-5-27-14-29-18-10-12-23(13-11-18)21(25)20(19-16(3)8-7-9-17(19)4)22(26)24(23)30-15-28-6-2/h7-9,18,25H,5-6,10-15H2,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 419.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 139860097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).