(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one

C11H13F3O2 — CID 10922441

IUPAC(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1=C[C@@H]2O[C@@]1(C(F)(F)F)CC(C)(C)C2=O
InChIInChI=1S/C11H13F3O2/c1-6-4-7-8(15)9(2,3)5-10(6,16-7)11(12,13)14/h4,7H,5H2,1-3H3/t7-,10-/m0/s1
InChIKeyDYDCNAXQTWNBNS-XVKPBYJWSA-N
MW234.22 g/mol
LogP2.63
Rot. Bonds

About (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one

(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 10922441) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID10922441
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1=C[C@@H]2O[C@@]1(C(F)(F)F)CC(C)(C)C2=O
InChIInChI=1S/C11H13F3O2/c1-6-4-7-8(15)9(2,3)5-10(6,16-7)11(12,13)14/h4,7H,5H2,1-3H3/t7-,10-/m0/s1
InChIKeyDYDCNAXQTWNBNS-XVKPBYJWSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one with MolForge

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Related Compounds

1,5,7-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 86018488
3,3,6-Trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 15530796
8-Oxabicyclo[3.2.1]oct-6-en-2-one, 1,4,4-trimethyl-
CID 557444
1-[(1R,6S)-5-methyl-10-oxabicyclo[4.3.1]dec-4-en-1-yl]ethanone
CID 101714982

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 10922441) is (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one is CC1=C[C@@H]2O[C@@]1(C(F)(F)F)CC(C)(C)C2=O.
What is the InChIKey of (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is DYDCNAXQTWNBNS-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-6-4-7-8(15)9(2,3)5-10(6,16-7)11(12,13)14/h4,7H,5H2,1-3H3/t7-,10-/m0/s1.
What are the key properties of (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
(1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 234.22 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,3,6-trimethyl-5-(trifluoromethyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 10922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).