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

C11H16O4 — CID 13462452

IUPACethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)OCC2C1
InChIInChI=1S/C11H16O4/c1-2-14-10(12)7-3-4-9-8(5-7)6-15-11(9)13/h7-9H,2-6H2,1H3
InChIKeyKOBRSZPCGSNVFQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.14
Rot. Bonds2

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

ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate (PubChem CID 13462452) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate
PubChem CID13462452
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)OCC2C1
InChIInChI=1S/C11H16O4/c1-2-14-10(12)7-3-4-9-8(5-7)6-15-11(9)13/h7-9H,2-6H2,1H3
InChIKeyKOBRSZPCGSNVFQ-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate?
The IUPAC name of ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate (CID 13462452) is ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate is CCOC(=O)C1CCC2C(=O)OCC2C1.
What is the InChIKey of ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate?
The InChIKey is KOBRSZPCGSNVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-14-10(12)7-3-4-9-8(5-7)6-15-11(9)13/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate?
ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 13462452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).