1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

C12H16O3 — CID 88706988

IUPAC1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESCC1(C)C2CCC1(C)C1(C2)C(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-10(2)7-4-5-11(10,3)12(6-7)8(13)15-9(12)14/h7H,4-6H2,1-3H3
InChIKeyVLEJPLXHUJUWJF-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.90
Rot. Bonds

About 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (PubChem CID 88706988) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.

Molecular Properties

Compound Name1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
PubChem CID88706988
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESCC1(C)C2CCC1(C)C1(C2)C(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-10(2)7-4-5-11(10,3)12(6-7)8(13)15-9(12)14/h7H,4-6H2,1-3H3
InChIKeyVLEJPLXHUJUWJF-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.90
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 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The IUPAC name of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (CID 88706988) is 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.
What is the SMILES notation for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The canonical SMILES for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is CC1(C)C2CCC1(C)C1(C2)C(=O)OC1=O.
What is the InChIKey of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The InChIKey is VLEJPLXHUJUWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(2)7-4-5-11(10,3)12(6-7)8(13)15-9(12)14/h7H,4-6H2,1-3H3.
What are the key properties of 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione has a molecular weight of 208.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is sourced from PubChem (CID 88706988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).