ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate

C11H15ClO4 — CID 13229676

IUPACethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC2C(Cl)CCCC12
InChIInChI=1S/C11H15ClO4/c1-2-15-10(13)8-6-4-3-5-7(12)9(6)16-11(8)14/h6-9H,2-5H2,1H3
InChIKeyIKMSLRDWMBXPAV-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.50
Rot. Bonds2

About ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate

ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate (PubChem CID 13229676) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
PubChem CID13229676
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Nameethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC2C(Cl)CCCC12
InChIInChI=1S/C11H15ClO4/c1-2-15-10(13)8-6-4-3-5-7(12)9(6)16-11(8)14/h6-9H,2-5H2,1H3
InChIKeyIKMSLRDWMBXPAV-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate (CID 13229676) is ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate is CCOC(=O)C1C(=O)OC2C(Cl)CCCC12.
What is the InChIKey of ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The InChIKey is IKMSLRDWMBXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-2-15-10(13)8-6-4-3-5-7(12)9(6)16-11(8)14/h6-9H,2-5H2,1H3.
What are the key properties of ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate has a molecular weight of 246.69 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 13229676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).