2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one

C13H20O2 — CID 134969442

IUPAC2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one
SMILESCC1=C[C@@H]2C[C@@H](C(=O)C(C)(C)C)[C@H](C1)O2
InChIInChI=1S/C13H20O2/c1-8-5-9-7-10(11(6-8)15-9)12(14)13(2,3)4/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyVEUYSMBDBRPTHZ-MXWKQRLJSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds1

About 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one

2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one (PubChem CID 134969442) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one
PubChem CID134969442
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one
SMILESCC1=C[C@@H]2C[C@@H](C(=O)C(C)(C)C)[C@H](C1)O2
InChIInChI=1S/C13H20O2/c1-8-5-9-7-10(11(6-8)15-9)12(14)13(2,3)4/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyVEUYSMBDBRPTHZ-MXWKQRLJSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one (CID 134969442) is 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one is CC1=C[C@@H]2C[C@@H](C(=O)C(C)(C)C)[C@H](C1)O2.
What is the InChIKey of 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one?
The InChIKey is VEUYSMBDBRPTHZ-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-5-9-7-10(11(6-8)15-9)12(14)13(2,3)4/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one?
2,2-dimethyl-1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 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-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]propan-1-one is sourced from PubChem (CID 134969442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).