2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid

C12H16O4 — CID 12042023

IUPAC2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
SMILESCC[C@@H]1C=C[C@@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C12H16O4/c1-2-7-3-4-8(5-10(13)14)9-6-11(15)16-12(7)9/h3-4,7-9,12H,2,5-6H2,1H3,(H,13,14)/t7-,8+,9+,12-/m1/s1
InChIKeyMURFOVWXNXCUNB-JDVQERKKSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds3

About 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid

2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid (PubChem CID 12042023) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
PubChem CID12042023
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
SMILESCC[C@@H]1C=C[C@@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C12H16O4/c1-2-7-3-4-8(5-10(13)14)9-6-11(15)16-12(7)9/h3-4,7-9,12H,2,5-6H2,1H3,(H,13,14)/t7-,8+,9+,12-/m1/s1
InChIKeyMURFOVWXNXCUNB-JDVQERKKSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The IUPAC name of 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid (CID 12042023) is 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The canonical SMILES for 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid is CC[C@@H]1C=C[C@@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21.
What is the InChIKey of 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The InChIKey is MURFOVWXNXCUNB-JDVQERKKSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-7-3-4-8(5-10(13)14)9-6-11(15)16-12(7)9/h3-4,7-9,12H,2,5-6H2,1H3,(H,13,14)/t7-,8+,9+,12-/m1/s1.
What are the key properties of 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid is sourced from PubChem (CID 12042023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).