ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate

C14H16O3 — CID 101496548

IUPACethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)=Cc2ccccc21
InChIInChI=1S/C14H16O3/c1-3-16-14(15)9-13-12-7-5-4-6-11(12)8-10(2)17-13/h4-8,13H,3,9H2,1-2H3/t13-/m1/s1
InChIKeyDFSMFPZOBPXGDW-CYBMUJFWSA-N
MW232.28 g/mol
LogP3.07
Rot. Bonds3

About ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate

ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate (PubChem CID 101496548) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate
PubChem CID101496548
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)=Cc2ccccc21
InChIInChI=1S/C14H16O3/c1-3-16-14(15)9-13-12-7-5-4-6-11(12)8-10(2)17-13/h4-8,13H,3,9H2,1-2H3/t13-/m1/s1
InChIKeyDFSMFPZOBPXGDW-CYBMUJFWSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate (CID 101496548) is ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate is CCOC(=O)C[C@H]1OC(C)=Cc2ccccc21.
What is the InChIKey of ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate?
The InChIKey is DFSMFPZOBPXGDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-14(15)9-13-12-7-5-4-6-11(12)8-10(2)17-13/h4-8,13H,3,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate?
ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate has a molecular weight of 232.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate is sourced from PubChem (CID 101496548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).