ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate

C13H16O5 — CID 123874782

IUPACethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1c2cc(OC)c(O)cc2OC1C
InChIInChI=1S/C13H16O5/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-7,12,14H,4H2,1-3H3
InChIKeyZRMKCXWGWLEROZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.83
Rot. Bonds3

About ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate

ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 123874782) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID123874782
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1c2cc(OC)c(O)cc2OC1C
InChIInChI=1S/C13H16O5/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-7,12,14H,4H2,1-3H3
InChIKeyZRMKCXWGWLEROZ-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 101003422
3-amino-5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 55292013
ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
CID 13406811
ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
CID 45271515
(2R,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol
CID 163037517
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190
ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
CID 56630306
(1S)-3-ethoxy-6-methoxy-1-methyl-1H-inden-5-ol
CID 130220437

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate (CID 123874782) is ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate is CCOC(=O)C1c2cc(OC)c(O)cc2OC1C.
What is the InChIKey of ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is ZRMKCXWGWLEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-7,12,14H,4H2,1-3H3.
What are the key properties of ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate?
ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 123874782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).