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

C11H13Cl3O4 — CID 12525251

IUPACethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)O[C@@H](C(Cl)(Cl)Cl)C1C2(C)C
InChIInChI=1S/C11H13Cl3O4/c1-4-17-7(15)10-5(9(10,2)3)6(11(12,13)14)18-8(10)16/h5-6H,4H2,1-3H3/t5?,6-,10-/m1/s1
InChIKeyABCUPIFJNBDJMS-INSVGKLDSA-N
MW315.58 g/mol
LogP2.49
Rot. Bonds2

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

ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 12525251) has the molecular formula C11H13Cl3O4 and a molecular weight of 315.58 g/mol. Its IUPAC name is ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID12525251
Molecular FormulaC11H13Cl3O4
Molecular Weight315.58 g/mol
Exact Mass313.99
IUPAC Nameethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)O[C@@H](C(Cl)(Cl)Cl)C1C2(C)C
InChIInChI=1S/C11H13Cl3O4/c1-4-17-7(15)10-5(9(10,2)3)6(11(12,13)14)18-8(10)16/h5-6H,4H2,1-3H3/t5?,6-,10-/m1/s1
InChIKeyABCUPIFJNBDJMS-INSVGKLDSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,4R,5R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 10903163
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
(1R,4R,5S)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane
CID 10538220
4-Trichloromethyl-6,6-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane
CID 12525218
(1S,4R,5R)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 12525222
(1R,4S,5S)-6,6-dimethyl-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 12525223
(1S,4S,5R)-6,6-dimethyl-2-oxo-4-trichloromethyl-3-oxabicyclo[3.1.0]hexane
CID 12525224
Methyl 4-trichloromethyl-6,6-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 12525246
Ethyl (+/-)-4-trichloromethyl-6,6-dimethyl-2-oxo-3-oxabicyclo-[3.1.0]hexane-1-carboxylate
CID 12525249
Ethyl alpha,alpha-dichloro-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexane-2-acetate
CID 13053732

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 12525251) is ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@@]12C(=O)O[C@@H](C(Cl)(Cl)Cl)C1C2(C)C.
What is the InChIKey of ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is ABCUPIFJNBDJMS-INSVGKLDSA-N. The full InChI is InChI=1S/C11H13Cl3O4/c1-4-17-7(15)10-5(9(10,2)3)6(11(12,13)14)18-8(10)16/h5-6H,4H2,1-3H3/t5?,6-,10-/m1/s1.
What are the key properties of ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 315.58 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 12525251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).