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

C26H37NO8 — CID 139919779

IUPAC[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOCOC1CCC2(CC1)C(OC(=O)OCC)=C(c1c(C)cccc1C)C(=O)N2OC(C)OC
InChIInChI=1S/C26H37NO8/c1-7-31-16-33-20-12-14-26(15-13-20)23(34-25(29)32-8-2)22(21-17(3)10-9-11-18(21)4)24(28)27(26)35-19(5)30-6/h9-11,19-20H,7-8,12-16H2,1-6H3
InChIKeyIYQHEGZUDMHBOP-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.65
Rot. Bonds10

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

[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 139919779) has the molecular formula C26H37NO8 and a molecular weight of 491.58 g/mol. Its IUPAC name is [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID139919779
Molecular FormulaC26H37NO8
Molecular Weight491.58 g/mol
Exact Mass491.25
IUPAC Name[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOCOC1CCC2(CC1)C(OC(=O)OCC)=C(c1c(C)cccc1C)C(=O)N2OC(C)OC
InChIInChI=1S/C26H37NO8/c1-7-31-16-33-20-12-14-26(15-13-20)23(34-25(29)32-8-2)22(21-17(3)10-9-11-18(21)4)24(28)27(26)35-19(5)30-6/h9-11,19-20H,7-8,12-16H2,1-6H3
InChIKeyIYQHEGZUDMHBOP-UHFFFAOYSA-N
XLogP4.65
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate
CID 9969573
4-Hydroxy-8-methoxy-1-(methoxymethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 101256796
Ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 44541969
Ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58283731
[8-Methoxy-1-methylsulfanyl-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 11442190
[8-Methoxy-3-(2-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
CID 15390293
Ethyl [8-methoxy-3-(2-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 15390294
[3-(2,5-Dimethylphenyl)-8-hydroxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 25135301
[3-(4-Cyclopropyl-2-ethyl-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 44247851
[1-Cyclohexyloxy-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428220
[3-(2-Ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
CID 59030300
Ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59141971

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 139919779) is [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOCOC1CCC2(CC1)C(OC(=O)OCC)=C(c1c(C)cccc1C)C(=O)N2OC(C)OC.
What is the InChIKey of [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is IYQHEGZUDMHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO8/c1-7-31-16-33-20-12-14-26(15-13-20)23(34-25(29)32-8-2)22(21-17(3)10-9-11-18(21)4)24(28)27(26)35-19(5)30-6/h9-11,19-20H,7-8,12-16H2,1-6H3.
What are the key properties of [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 491.58 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 139919779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).