2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one

C13H22O2 — CID 135302142

IUPAC2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCC(C)(C)C(=O)C1[C@@H]2CCC[C@H]1COC2
InChIInChI=1S/C13H22O2/c1-13(2,3)12(14)11-9-5-4-6-10(11)8-15-7-9/h9-11H,4-8H2,1-3H3/t9-,10+,11?
InChIKeyZRSSCKOCINWOND-ZACCUICWSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds1

About 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one

2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one (PubChem CID 135302142) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one
PubChem CID135302142
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCC(C)(C)C(=O)C1[C@@H]2CCC[C@H]1COC2
InChIInChI=1S/C13H22O2/c1-13(2,3)12(14)11-9-5-4-6-10(11)8-15-7-9/h9-11H,4-8H2,1-3H3/t9-,10+,11?
InChIKeyZRSSCKOCINWOND-ZACCUICWSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one (CID 135302142) is 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one is CC(C)(C)C(=O)C1[C@@H]2CCC[C@H]1COC2.
What is the InChIKey of 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The InChIKey is ZRSSCKOCINWOND-ZACCUICWSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)12(14)11-9-5-4-6-10(11)8-15-7-9/h9-11H,4-8H2,1-3H3/t9-,10+,11?.
What are the key properties of 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one?
2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one is sourced from PubChem (CID 135302142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).