(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate

C11H15ClO4 — CID 4231776

IUPAC(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CCC(Cl)C2COC(=O)C12C
InChIInChI=1S/C11H15ClO4/c1-6(13)16-9-4-3-8(12)7-5-15-10(14)11(7,9)2/h7-9H,3-5H2,1-2H3
InChIKeyLZUQGRVLHWNWOX-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.50
Rot. Bonds1

About (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate

(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate (PubChem CID 4231776) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate
PubChem CID4231776
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CCC(Cl)C2COC(=O)C12C
InChIInChI=1S/C11H15ClO4/c1-6(13)16-9-4-3-8(12)7-5-15-10(14)11(7,9)2/h7-9H,3-5H2,1-2H3
InChIKeyLZUQGRVLHWNWOX-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate?
The IUPAC name of (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate (CID 4231776) is (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate.
What is the SMILES notation for (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate?
The canonical SMILES for (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate is CC(=O)OC1CCC(Cl)C2COC(=O)C12C.
What is the InChIKey of (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate?
The InChIKey is LZUQGRVLHWNWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-6(13)16-9-4-3-8(12)7-5-15-10(14)11(7,9)2/h7-9H,3-5H2,1-2H3.
What are the key properties of (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate?
(7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate has a molecular weight of 246.69 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3a-methyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-4-yl) acetate is sourced from PubChem (CID 4231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).