(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid

C9H12O4 — CID 134856893

IUPAC(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1C(=O)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H12O4/c10-8(11)7-5-3-1-2-4-6(5)13-9(7)12/h5-7H,1-4H2,(H,10,11)/t5-,6-,7?/m1/s1
InChIKeyVYXVINFEYFUPHJ-CQMSUOBXSA-N
MW184.19 g/mol
LogP0.80
Rot. Bonds1

About (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid

(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid (PubChem CID 134856893) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid
PubChem CID134856893
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1C(=O)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H12O4/c10-8(11)7-5-3-1-2-4-6(5)13-9(7)12/h5-7H,1-4H2,(H,10,11)/t5-,6-,7?/m1/s1
InChIKeyVYXVINFEYFUPHJ-CQMSUOBXSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid (CID 134856893) is (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid is O=C(O)C1C(=O)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid?
The InChIKey is VYXVINFEYFUPHJ-CQMSUOBXSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)7-5-3-1-2-4-6(5)13-9(7)12/h5-7H,1-4H2,(H,10,11)/t5-,6-,7?/m1/s1.
What are the key properties of (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid?
(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 134856893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).