methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate

C11H14O4 — CID 123621550

IUPACmethyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate
SMILESCOC(=O)CC1COC2CC(=O)CC=C12
InChIInChI=1S/C11H14O4/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h3,7,10H,2,4-6H2,1H3
InChIKeyNFCATTKTOJTUFQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.85
Rot. Bonds2

About methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate

methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate (PubChem CID 123621550) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate
PubChem CID123621550
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate
SMILESCOC(=O)CC1COC2CC(=O)CC=C12
InChIInChI=1S/C11H14O4/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h3,7,10H,2,4-6H2,1H3
InChIKeyNFCATTKTOJTUFQ-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate?
The IUPAC name of methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate (CID 123621550) is methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate?
The canonical SMILES for methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate is COC(=O)CC1COC2CC(=O)CC=C12.
What is the InChIKey of methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate?
The InChIKey is NFCATTKTOJTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h3,7,10H,2,4-6H2,1H3.
What are the key properties of methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate?
methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate has a molecular weight of 210.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-oxo-3,5,7,7a-tetrahydro-2H-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 123621550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).