(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one

C8H9Cl3O2 — CID 12525223

IUPAC(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5+/m1/s1
InChIKeyFEYOSLIYFUIJFC-WISUUJSJSA-N
MW243.52 g/mol
LogP2.55
Rot. Bonds

About (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 12525223) has the molecular formula C8H9Cl3O2 and a molecular weight of 243.52 g/mol. Its IUPAC name is (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID12525223
Molecular FormulaC8H9Cl3O2
Molecular Weight243.52 g/mol
Exact Mass241.97
IUPAC Name(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5+/m1/s1
InChIKeyFEYOSLIYFUIJFC-WISUUJSJSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 12525223) is (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@@H]2[C@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl.
What is the InChIKey of (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FEYOSLIYFUIJFC-WISUUJSJSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5+/m1/s1.
What are the key properties of (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 243.52 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 12525223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).