(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid

C12H16O4 — CID 10911184

IUPAC(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
SMILESCC[C@@H]1OC(=O)[C@@H]2[C@H]1C=C[C@H](C)[C@@H]2C(=O)O
InChIInChI=1S/C12H16O4/c1-3-8-7-5-4-6(2)9(11(13)14)10(7)12(15)16-8/h4-10H,3H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10+/m0/s1
InChIKeyWEYYEVKQVYISDO-BQHMLIOBSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds2

About (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid

(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid (PubChem CID 10911184) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
PubChem CID10911184
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
SMILESCC[C@@H]1OC(=O)[C@@H]2[C@H]1C=C[C@H](C)[C@@H]2C(=O)O
InChIInChI=1S/C12H16O4/c1-3-8-7-5-4-6(2)9(11(13)14)10(7)12(15)16-8/h4-10H,3H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10+/m0/s1
InChIKeyWEYYEVKQVYISDO-BQHMLIOBSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
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 (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The IUPAC name of (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid (CID 10911184) is (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid is CC[C@@H]1OC(=O)[C@@H]2[C@H]1C=C[C@H](C)[C@@H]2C(=O)O.
What is the InChIKey of (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
The InChIKey is WEYYEVKQVYISDO-BQHMLIOBSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-8-7-5-4-6(2)9(11(13)14)10(7)12(15)16-8/h4-10H,3H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid?
(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid is sourced from PubChem (CID 10911184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).