(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C11H11NO5 — CID 11402133

IUPAC(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H](N3CCOC3=O)[C@@H]12
InChIInChI=1S/C11H11NO5/c13-9-6-2-1-3-7(8(6)10(14)17-9)12-4-5-16-11(12)15/h1,3,6-8H,2,4-5H2/t6-,7+,8-/m0/s1
InChIKeyXAFVNHZHJJBFAS-RNJXMRFFSA-N
MW237.21 g/mol
LogP0.08
Rot. Bonds1

About (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 11402133) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID11402133
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H](N3CCOC3=O)[C@@H]12
InChIInChI=1S/C11H11NO5/c13-9-6-2-1-3-7(8(6)10(14)17-9)12-4-5-16-11(12)15/h1,3,6-8H,2,4-5H2/t6-,7+,8-/m0/s1
InChIKeyXAFVNHZHJJBFAS-RNJXMRFFSA-N
XLogP0.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 11402133) is (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@H]2CC=C[C@@H](N3CCOC3=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is XAFVNHZHJJBFAS-RNJXMRFFSA-N. The full InChI is InChI=1S/C11H11NO5/c13-9-6-2-1-3-7(8(6)10(14)17-9)12-4-5-16-11(12)15/h1,3,6-8H,2,4-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 237.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 11402133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).