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

C8H9Cl3O2 — CID 12525224

IUPAC(1S,4S,5R)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1([C@H]2[C@@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl)C
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-/m0/s1
InChIKeyFEYOSLIYFUIJFC-LMVFSUKVSA-N
MW243.50 g/mol
LogP3.00
Rot. Bonds

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

(1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane (PubChem CID 12525224) has the molecular formula C8H9Cl3O2 and a molecular weight of 243.50 g/mol. Its IUPAC name is (1S,4S,5R)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane
PubChem CID12525224
Molecular FormulaC8H9Cl3O2
Molecular Weight243.50 g/mol
Exact Mass241.97
IUPAC Name(1S,4S,5R)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1([C@H]2[C@@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl)C
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-/m0/s1
InChIKeyFEYOSLIYFUIJFC-LMVFSUKVSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity269

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.50
LogP ≤ 53.00
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 (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane (CID 12525224) is (1S,4S,5R)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane is CC1([C@H]2[C@@H]1C(=O)O[C@@H]2C(Cl)(Cl)Cl)C.
What is the InChIKey of (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane?
The InChIKey is FEYOSLIYFUIJFC-LMVFSUKVSA-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-/m0/s1.
What are the key properties of (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane?
(1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane has a molecular weight of 243.50 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 12525224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).