[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H25ClO6 — CID 58226431

IUPAC[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(Cl)cc2OC)C(=O)OC12CCCCC2
InChIInChI=1S/C21H25ClO6/c1-4-13-11-14(22)12-15(25-3)16(13)17-18(27-20(24)26-5-2)21(28-19(17)23)9-7-6-8-10-21/h11-12H,4-10H2,1-3H3
InChIKeyJVWJAQVEGUPIMF-UHFFFAOYSA-N
MW408.88 g/mol
LogP5.05
Rot. Bonds5

About [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58226431) has the molecular formula C21H25ClO6 and a molecular weight of 408.88 g/mol. Its IUPAC name is [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58226431
Molecular FormulaC21H25ClO6
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(Cl)cc2OC)C(=O)OC12CCCCC2
InChIInChI=1S/C21H25ClO6/c1-4-13-11-14(22)12-15(25-3)16(13)17-18(27-20(24)26-5-2)21(28-19(17)23)9-7-6-8-10-21/h11-12H,4-10H2,1-3H3
InChIKeyJVWJAQVEGUPIMF-UHFFFAOYSA-N
XLogP5.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] ethyl carbonate
CID 59030264
ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66797798
ethyl [8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66793895
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
CID 58481370
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
CID 161078914
ethyl [8-methoxy-2-oxo-3-[2,4,6-tri(propan-2-yl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66797774
[3-(2-cyclopropyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797681
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66797793
3-(4-chloro-2-ethyl-6-methoxyphenyl)-8-methoxy-4-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 71034928
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate
CID 56849538

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58226431) is [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(CC)cc(Cl)cc2OC)C(=O)OC12CCCCC2.
What is the InChIKey of [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is JVWJAQVEGUPIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO6/c1-4-13-11-14(22)12-15(25-3)16(13)17-18(27-20(24)26-5-2)21(28-19(17)23)9-7-6-8-10-21/h11-12H,4-10H2,1-3H3.
What are the key properties of [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 408.88 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-ethyl-6-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58226431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).