ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate

C15H18O6 — CID 73334548

IUPACethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate
SMILESCCOC(=O)CC1OCc2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C15H18O6/c1-4-20-13(16)7-12-15(17)14-9(8-21-12)10(18-2)5-6-11(14)19-3/h5-6,12H,4,7-8H2,1-3H3
InChIKeyGDSMZIPSTNKTLO-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.74
Rot. Bonds5

About ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate

ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate (PubChem CID 73334548) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate
PubChem CID73334548
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nameethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate
SMILESCCOC(=O)CC1OCc2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C15H18O6/c1-4-20-13(16)7-12-15(17)14-9(8-21-12)10(18-2)5-6-11(14)19-3/h5-6,12H,4,7-8H2,1-3H3
InChIKeyGDSMZIPSTNKTLO-UHFFFAOYSA-N
XLogP1.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate?
The IUPAC name of ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate (CID 73334548) is ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate?
The canonical SMILES for ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate is CCOC(=O)CC1OCc2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate?
The InChIKey is GDSMZIPSTNKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-20-13(16)7-12-15(17)14-9(8-21-12)10(18-2)5-6-11(14)19-3/h5-6,12H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate?
ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate has a molecular weight of 294.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,8-dimethoxy-4-oxo-1H-isochromen-3-yl)acetate is sourced from PubChem (CID 73334548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).