methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate

C11H14O4 — CID 96581520

IUPACmethyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O4/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyYWGVUHJPXUUYOE-ZETCQYMHSA-N
MW210.23 g/mol
LogP1.35
Rot. Bonds2

About methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate

methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate (PubChem CID 96581520) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
PubChem CID96581520
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O4/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyYWGVUHJPXUUYOE-ZETCQYMHSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate (CID 96581520) is methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate is COC(=O)C[C@@H]1CC2=C(CCCC2=O)O1.
What is the InChIKey of methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate?
The InChIKey is YWGVUHJPXUUYOE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate?
methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate has a molecular weight of 210.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 96581520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).