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

C10H11Cl3O4 — CID 12525246

IUPACmethyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12C(=O)OC(C(Cl)(Cl)Cl)C1C2(C)C
InChIInChI=1S/C10H11Cl3O4/c1-8(2)4-5(10(11,12)13)17-7(15)9(4,8)6(14)16-3/h4-5H,1-3H3
InChIKeyXIDMIPTXKWVBRK-UHFFFAOYSA-N
MW301.55 g/mol
LogP2.10
Rot. Bonds1

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

methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 12525246) has the molecular formula C10H11Cl3O4 and a molecular weight of 301.55 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID12525246
Molecular FormulaC10H11Cl3O4
Molecular Weight301.55 g/mol
Exact Mass299.97
IUPAC Namemethyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12C(=O)OC(C(Cl)(Cl)Cl)C1C2(C)C
InChIInChI=1S/C10H11Cl3O4/c1-8(2)4-5(10(11,12)13)17-7(15)9(4,8)6(14)16-3/h4-5H,1-3H3
InChIKeyXIDMIPTXKWVBRK-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.55
LogP ≤ 52.10
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 12525246) is methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)C12C(=O)OC(C(Cl)(Cl)Cl)C1C2(C)C.
What is the InChIKey of methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XIDMIPTXKWVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O4/c1-8(2)4-5(10(11,12)13)17-7(15)9(4,8)6(14)16-3/h4-5H,1-3H3.
What are the key properties of methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 301.55 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 12525246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).