2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

C23H30O7 — CID 78237790

IUPAC2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOCCOC(=O)COC1CCC2C(=O)C(Oc3cc(C)ccc3C)=COC2C1
InChIInChI=1S/C23H30O7/c1-4-26-9-10-27-22(24)14-28-17-7-8-18-20(12-17)29-13-21(23(18)25)30-19-11-15(2)5-6-16(19)3/h5-6,11,13,17-18,20H,4,7-10,12,14H2,1-3H3
InChIKeyWQMYAXKTMJBYDG-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.26
Rot. Bonds9

About 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78237790) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78237790
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOCCOC(=O)COC1CCC2C(=O)C(Oc3cc(C)ccc3C)=COC2C1
InChIInChI=1S/C23H30O7/c1-4-26-9-10-27-22(24)14-28-17-7-8-18-20(12-17)29-13-21(23(18)25)30-19-11-15(2)5-6-16(19)3/h5-6,11,13,17-18,20H,4,7-10,12,14H2,1-3H3
InChIKeyWQMYAXKTMJBYDG-UHFFFAOYSA-N
XLogP3.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222278
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate
CID 78222253
3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222572
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
3-(4-chloro-3,5-dimethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237837
3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209350
propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
CID 78246522
3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78203726
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
CID 78238758
propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78221999

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78237790) is 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is CCOCCOC(=O)COC1CCC2C(=O)C(Oc3cc(C)ccc3C)=COC2C1.
What is the InChIKey of 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is WQMYAXKTMJBYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-4-26-9-10-27-22(24)14-28-17-7-8-18-20(12-17)29-13-21(23(18)25)30-19-11-15(2)5-6-16(19)3/h5-6,11,13,17-18,20H,4,7-10,12,14H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 418.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78237790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).