[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate

C22H28N2O5 — CID 54477006

IUPAC[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
SMILESCC(=O)N1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1C)=C2OC(=O)N(C)C
InChIInChI=1S/C22H28N2O5/c1-13-11-14(2)17(15(3)12-13)18-19(28-21(27)23(5)6)22(29-20(18)26)7-9-24(10-8-22)16(4)25/h11-12H,7-10H2,1-6H3
InChIKeyXMHJBIPQFHHRAP-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.96
Rot. Bonds2

About [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate

[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate (PubChem CID 54477006) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
PubChem CID54477006
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
SMILESCC(=O)N1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1C)=C2OC(=O)N(C)C
InChIInChI=1S/C22H28N2O5/c1-13-11-14(2)17(15(3)12-13)18-19(28-21(27)23(5)6)22(29-20(18)26)7-9-24(10-8-22)16(4)25/h11-12H,7-10H2,1-6H3
InChIKeyXMHJBIPQFHHRAP-UHFFFAOYSA-N
XLogP2.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate (CID 54477006) is [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate is CC(=O)N1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1C)=C2OC(=O)N(C)C.
What is the InChIKey of [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The InChIKey is XMHJBIPQFHHRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-11-14(2)17(15(3)12-13)18-19(28-21(27)23(5)6)22(29-20(18)26)7-9-24(10-8-22)16(4)25/h11-12H,7-10H2,1-6H3.
What are the key properties of [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
[8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate has a molecular weight of 400.48 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).