spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one

C13H18O2 — CID 12786890

IUPACspiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
SMILESO=C1OC2(CCCC2)C2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c14-12-10-8-3-4-9(7-8)11(10)13(15-12)5-1-2-6-13/h8-11H,1-7H2
InChIKeyIZPOSSDLAVUOFS-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.52
Rot. Bonds

About spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one

spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one (PubChem CID 12786890) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one.

Molecular Properties

Compound Namespiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
PubChem CID12786890
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namespiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
SMILESO=C1OC2(CCCC2)C2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c14-12-10-8-3-4-9(7-8)11(10)13(15-12)5-1-2-6-13/h8-11H,1-7H2
InChIKeyIZPOSSDLAVUOFS-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The IUPAC name of spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one (CID 12786890) is spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one.
What is the SMILES notation for spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The canonical SMILES for spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one is O=C1OC2(CCCC2)C2C3CCC(C3)C12.
What is the InChIKey of spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The InChIKey is IZPOSSDLAVUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-12-10-8-3-4-9(7-8)11(10)13(15-12)5-1-2-6-13/h8-11H,1-7H2.
What are the key properties of spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one is sourced from PubChem (CID 12786890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).