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

C21H26O7 — CID 78246462

IUPACethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOC(=O)COC1CCC2C(=O)C(c3ccc(OC)c(OC)c3)=COC2C1
InChIInChI=1S/C21H26O7/c1-4-26-20(22)12-27-14-6-7-15-18(10-14)28-11-16(21(15)23)13-5-8-17(24-2)19(9-13)25-3/h5,8-9,11,14-15,18H,4,6-7,10,12H2,1-3H3
InChIKeySSINERJAWSIKGJ-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.76
Rot. Bonds7

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

ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78246462) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78246462
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOC(=O)COC1CCC2C(=O)C(c3ccc(OC)c(OC)c3)=COC2C1
InChIInChI=1S/C21H26O7/c1-4-26-20(22)12-27-14-6-7-15-18(10-14)28-11-16(21(15)23)13-5-8-17(24-2)19(9-13)25-3/h5,8-9,11,14-15,18H,4,6-7,10,12H2,1-3H3
InChIKeySSINERJAWSIKGJ-UHFFFAOYSA-N
XLogP2.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78246462) is ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is CCOC(=O)COC1CCC2C(=O)C(c3ccc(OC)c(OC)c3)=COC2C1.
What is the InChIKey of ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is SSINERJAWSIKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-4-26-20(22)12-27-14-6-7-15-18(10-14)28-11-16(21(15)23)13-5-8-17(24-2)19(9-13)25-3/h5,8-9,11,14-15,18H,4,6-7,10,12H2,1-3H3.
What are the key properties of ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 390.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78246462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).