3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid

C13H20O3 — CID 158859882

IUPAC3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
SMILESCC1OC12CC1(C(=O)O)CCC2(C)C1(C)C
InChIInChI=1S/C13H20O3/c1-8-13(16-8)7-12(9(14)15)6-5-11(13,4)10(12,2)3/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyJANHUZKHZOCSSU-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.44
Rot. Bonds1

About 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid

3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid (PubChem CID 158859882) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid.

Molecular Properties

Compound Name3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
PubChem CID158859882
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
SMILESCC1OC12CC1(C(=O)O)CCC2(C)C1(C)C
InChIInChI=1S/C13H20O3/c1-8-13(16-8)7-12(9(14)15)6-5-11(13,4)10(12,2)3/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyJANHUZKHZOCSSU-UHFFFAOYSA-N
XLogP2.44
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid?
The IUPAC name of 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid (CID 158859882) is 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid.
What is the SMILES notation for 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid?
The canonical SMILES for 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid is CC1OC12CC1(C(=O)O)CCC2(C)C1(C)C.
What is the InChIKey of 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid?
The InChIKey is JANHUZKHZOCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-13(16-8)7-12(9(14)15)6-5-11(13,4)10(12,2)3/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid?
3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid is sourced from PubChem (CID 158859882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).