(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C8H10O3 — CID 10942665

IUPAC(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyMUTGBJKUEZFXGO-PHDIDXHHSA-N
MW154.16 g/mol
LogP0.88
Rot. Bonds

About (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 10942665) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID10942665
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyMUTGBJKUEZFXGO-PHDIDXHHSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.88
H-Bond Donors ≤ 50
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 (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 10942665) is (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is MUTGBJKUEZFXGO-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 154.16 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 10942665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).