methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate

C20H22O8 — CID 78226097

IUPACmethyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
SMILESCOC(=O)COC1CCC2C(=O)C(Oc3ccc(C(=O)OC)cc3)=COC2C1
InChIInChI=1S/C20H22O8/c1-24-18(21)11-26-14-7-8-15-16(9-14)27-10-17(19(15)22)28-13-5-3-12(4-6-13)20(23)25-2/h3-6,10,14-16H,7-9,11H2,1-2H3
InChIKeyYTPFZLAJNMHIQC-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.02
Rot. Bonds6

About methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate

methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate (PubChem CID 78226097) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
PubChem CID78226097
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namemethyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
SMILESCOC(=O)COC1CCC2C(=O)C(Oc3ccc(C(=O)OC)cc3)=COC2C1
InChIInChI=1S/C20H22O8/c1-24-18(21)11-26-14-7-8-15-16(9-14)27-10-17(19(15)22)28-13-5-3-12(4-6-13)20(23)25-2/h3-6,10,14-16H,7-9,11H2,1-2H3
InChIKeyYTPFZLAJNMHIQC-UHFFFAOYSA-N
XLogP2.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate (CID 78226097) is methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate is COC(=O)COC1CCC2C(=O)C(Oc3ccc(C(=O)OC)cc3)=COC2C1.
What is the InChIKey of methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The InChIKey is YTPFZLAJNMHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-24-18(21)11-26-14-7-8-15-16(9-14)27-10-17(19(15)22)28-13-5-3-12(4-6-13)20(23)25-2/h3-6,10,14-16H,7-9,11H2,1-2H3.
What are the key properties of methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate has a molecular weight of 390.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate is sourced from PubChem (CID 78226097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).