[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate

C15H20O2 — CID 10933356

IUPAC[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate
SMILESCC(=O)OC1=C[C@@H]2C=C[C@@H](C2)C12CCCCC2
InChIInChI=1S/C15H20O2/c1-11(16)17-14-10-12-5-6-13(9-12)15(14)7-3-2-4-8-15/h5-6,10,12-13H,2-4,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyNCOXMMQKKUEWDV-OLZOCXBDSA-N
MW232.32 g/mol
LogP3.59
Rot. Bonds1

About [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate

[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate (PubChem CID 10933356) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate
PubChem CID10933356
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate
SMILESCC(=O)OC1=C[C@@H]2C=C[C@@H](C2)C12CCCCC2
InChIInChI=1S/C15H20O2/c1-11(16)17-14-10-12-5-6-13(9-12)15(14)7-3-2-4-8-15/h5-6,10,12-13H,2-4,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyNCOXMMQKKUEWDV-OLZOCXBDSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate?
The IUPAC name of [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate (CID 10933356) is [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate.
What is the SMILES notation for [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate?
The canonical SMILES for [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate is CC(=O)OC1=C[C@@H]2C=C[C@@H](C2)C12CCCCC2.
What is the InChIKey of [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate?
The InChIKey is NCOXMMQKKUEWDV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(16)17-14-10-12-5-6-13(9-12)15(14)7-3-2-4-8-15/h5-6,10,12-13H,2-4,7-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate?
[(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate has a molecular weight of 232.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-spiro[bicyclo[3.2.1]octa-2,6-diene-4,1'-cyclohexane]-3-yl] acetate is sourced from PubChem (CID 10933356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).