[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate

C24H31NO6 — CID 91992429

IUPAC[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
SMILESCON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2CC2)C12CCC(OC)(OC)CC2
InChIInChI=1S/C24H31NO6/c1-15-7-6-8-16(2)18(15)19-20(31-22(27)17-9-10-17)23(25(30-5)21(19)26)11-13-24(28-3,29-4)14-12-23/h6-8,17H,9-14H2,1-5H3
InChIKeyGLGJZXDDWOSJCT-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.67
Rot. Bonds6

About [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate

[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate (PubChem CID 91992429) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
PubChem CID91992429
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
SMILESCON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2CC2)C12CCC(OC)(OC)CC2
InChIInChI=1S/C24H31NO6/c1-15-7-6-8-16(2)18(15)19-20(31-22(27)17-9-10-17)23(25(30-5)21(19)26)11-13-24(28-3,29-4)14-12-23/h6-8,17H,9-14H2,1-5H3
InChIKeyGLGJZXDDWOSJCT-UHFFFAOYSA-N
XLogP3.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate (CID 91992429) is [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate is CON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2CC2)C12CCC(OC)(OC)CC2.
What is the InChIKey of [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The InChIKey is GLGJZXDDWOSJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-15-7-6-8-16(2)18(15)19-20(31-22(27)17-9-10-17)23(25(30-5)21(19)26)11-13-24(28-3,29-4)14-12-23/h6-8,17H,9-14H2,1-5H3.
What are the key properties of [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
[3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate has a molecular weight of 429.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylphenyl)-1,8,8-trimethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate is sourced from PubChem (CID 91992429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).