ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C13H16O5 — CID 117383481

IUPACethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCCOC(=O)C(O)c1cc(C)c2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-3-16-13(15)11(14)9-6-8(2)12-10(7-9)17-4-5-18-12/h6-7,11,14H,3-5H2,1-2H3
InChIKeyBJMANWNFUNNAAD-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 117383481) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID117383481
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCCOC(=O)C(O)c1cc(C)c2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-3-16-13(15)11(14)9-6-8(2)12-10(7-9)17-4-5-18-12/h6-7,11,14H,3-5H2,1-2H3
InChIKeyBJMANWNFUNNAAD-UHFFFAOYSA-N
XLogP1.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate 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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117297535
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 117383481) is ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is CCOC(=O)C(O)c1cc(C)c2c(c1)OCCO2.
What is the InChIKey of ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is BJMANWNFUNNAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-16-13(15)11(14)9-6-8(2)12-10(7-9)17-4-5-18-12/h6-7,11,14H,3-5H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 117383481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).