ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

C23H31NO7 — CID 66797718

IUPACethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCN(OCCOC)CC2
InChIInChI=1S/C23H31NO7/c1-6-28-22(26)30-20-19(18-16(3)13-15(2)14-17(18)4)21(25)31-23(20)7-9-24(10-8-23)29-12-11-27-5/h13-14H,6-12H2,1-5H3
InChIKeyJGQCOBOMRQHQGL-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.47
Rot. Bonds7

About ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 66797718) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID66797718
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Nameethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCN(OCCOC)CC2
InChIInChI=1S/C23H31NO7/c1-6-28-22(26)30-20-19(18-16(3)13-15(2)14-17(18)4)21(25)31-23(20)7-9-24(10-8-23)29-12-11-27-5/h13-14H,6-12H2,1-5H3
InChIKeyJGQCOBOMRQHQGL-UHFFFAOYSA-N
XLogP3.47
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 66797718) is ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCN(OCCOC)CC2.
What is the InChIKey of ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is JGQCOBOMRQHQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-6-28-22(26)30-20-19(18-16(3)13-15(2)14-17(18)4)21(25)31-23(20)7-9-24(10-8-23)29-12-11-27-5/h13-14H,6-12H2,1-5H3.
What are the key properties of ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 433.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [8-(2-methoxyethoxy)-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 66797718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).