(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

C₉H₁₀O₄ — CID 131985112

About (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (PubChem CID 131985112) has the molecular formula C₉H₁₀O₄ and a molecular weight of 182.17 g/mol. Its IUPAC name is (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.

Molecular Properties

• Compound Name: (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
• PubChem CID: 131985112
• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.06
• IUPAC Name: (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
• SMILES: O=C1C[C@@]2(C[C@@H]3CC[C@H]2O3)C(=O)O1
• InChI: InChI=1S/C9H10O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h5-6H,1-4H2/t5-,6+,9+/m0/s1
• InChIKey: ISGCOLJMVICJFX-CCGCGBOQSA-N
• XLogP: 0.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.17
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?

The IUPAC name of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (CID 131985112) is (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.

What is the SMILES notation for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?

The canonical SMILES for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is O=C1C[C@@]2(C[C@@H]3CC[C@H]2O3)C(=O)O1.

What is the InChIKey of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?

The InChIKey is ISGCOLJMVICJFX-CCGCGBOQSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h5-6H,1-4H2/t5-,6+,9+/m0/s1.

What are the key properties of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?

(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione has a molecular weight of 182.17 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 131985112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131985112 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.