(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

C9H10O3 — CID 54178229

IUPAC(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12C[C@@H]1CC[C@H]2C1
InChIInChI=1S/C9H10O3/c10-7-9(8(11)12-7)4-5-1-2-6(9)3-5/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyOZYGXHRJHPRSBG-RITPCOANSA-N
MW166.18 g/mol
LogP0.88
Rot. Bonds

About (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (PubChem CID 54178229) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.

Molecular Properties

Compound Name(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
PubChem CID54178229
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12C[C@@H]1CC[C@H]2C1
InChIInChI=1S/C9H10O3/c10-7-9(8(11)12-7)4-5-1-2-6(9)3-5/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyOZYGXHRJHPRSBG-RITPCOANSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The IUPAC name of (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (CID 54178229) is (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.
What is the SMILES notation for (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The canonical SMILES for (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is O=C1OC(=O)C12C[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The InChIKey is OZYGXHRJHPRSBG-RITPCOANSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-9(8(11)12-7)4-5-1-2-6(9)3-5/h5-6H,1-4H2/t5-,6+/m1/s1.
What are the key properties of (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
(1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione has a molecular weight of 166.18 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 (1S,4R)-spiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is sourced from PubChem (CID 54178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).