methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate

C12H16F2O4 — CID 130351806

IUPACmethyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
SMILESCOC(=O)C12CC(F)(F)C(C)CC1C(C)OC2=O
InChIInChI=1S/C12H16F2O4/c1-6-4-8-7(2)18-10(16)11(8,9(15)17-3)5-12(6,13)14/h6-8H,4-5H2,1-3H3
InChIKeyAFDBQUBHJBYJHJ-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.77
Rot. Bonds1

About methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate

methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate (PubChem CID 130351806) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
PubChem CID130351806
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Namemethyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
SMILESCOC(=O)C12CC(F)(F)C(C)CC1C(C)OC2=O
InChIInChI=1S/C12H16F2O4/c1-6-4-8-7(2)18-10(16)11(8,9(15)17-3)5-12(6,13)14/h6-8H,4-5H2,1-3H3
InChIKeyAFDBQUBHJBYJHJ-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The IUPAC name of methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate (CID 130351806) is methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate is COC(=O)C12CC(F)(F)C(C)CC1C(C)OC2=O.
What is the InChIKey of methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The InChIKey is AFDBQUBHJBYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O4/c1-6-4-8-7(2)18-10(16)11(8,9(15)17-3)5-12(6,13)14/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate has a molecular weight of 262.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate is sourced from PubChem (CID 130351806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).