ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate

C13H16O4 — CID 117344571

IUPACethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cccc2c1CCOC2
InChIInChI=1S/C13H16O4/c1-2-17-13(15)12(14)11-5-3-4-9-8-16-7-6-10(9)11/h3-5,12,14H,2,6-8H2,1H3
InChIKeyDBWBVOCNVOXYBZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate

ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate (PubChem CID 117344571) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate
PubChem CID117344571
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cccc2c1CCOC2
InChIInChI=1S/C13H16O4/c1-2-17-13(15)12(14)11-5-3-4-9-8-16-7-6-10(9)11/h3-5,12,14H,2,6-8H2,1H3
InChIKeyDBWBVOCNVOXYBZ-UHFFFAOYSA-N
XLogP1.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125
2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
CID 165495757
ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate
CID 117352699
ethyl 2-(1,3-dihydro-2-benzofuran-5-yl)-2-hydroxyacetate
CID 117317830
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 2-[2-(1,2-dihydroxyethyl)phenyl]-2-hydroxyacetate
CID 117352981
ethyl 2-hydroxy-2-[3-methoxy-2-(oxetan-3-yloxy)phenyl]acetate
CID 117453495
ethyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
CID 117302711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate (CID 117344571) is ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cccc2c1CCOC2.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate?
The InChIKey is DBWBVOCNVOXYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(15)12(14)11-5-3-4-9-8-16-7-6-10(9)11/h3-5,12,14H,2,6-8H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate?
ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate has a molecular weight of 236.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117344571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).