[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate

C17H23Cl3O4 — CID 20608180

IUPAC[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate
SMILESCC1C2CC(C1C)C(C(OC(=O)C(Cl)(Cl)Cl)C1CCCOC1=O)C2
InChIInChI=1S/C17H23Cl3O4/c1-8-9(2)12-6-10(8)7-13(12)14(24-16(22)17(18,19)20)11-4-3-5-23-15(11)21/h8-14H,3-7H2,1-2H3
InChIKeyYHDJCYTVZPDGQG-UHFFFAOYSA-N
MW397.73 g/mol
LogP4.15
Rot. Bonds3

About [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate

[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate (PubChem CID 20608180) has the molecular formula C17H23Cl3O4 and a molecular weight of 397.73 g/mol. Its IUPAC name is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate
PubChem CID20608180
Molecular FormulaC17H23Cl3O4
Molecular Weight397.73 g/mol
Exact Mass396.07
IUPAC Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate
SMILESCC1C2CC(C1C)C(C(OC(=O)C(Cl)(Cl)Cl)C1CCCOC1=O)C2
InChIInChI=1S/C17H23Cl3O4/c1-8-9(2)12-6-10(8)7-13(12)14(24-16(22)17(18,19)20)11-4-3-5-23-15(11)21/h8-14H,3-7H2,1-2H3
InChIKeyYHDJCYTVZPDGQG-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate?
The IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate (CID 20608180) is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate is CC1C2CC(C1C)C(C(OC(=O)C(Cl)(Cl)Cl)C1CCCOC1=O)C2.
What is the InChIKey of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate?
The InChIKey is YHDJCYTVZPDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl3O4/c1-8-9(2)12-6-10(8)7-13(12)14(24-16(22)17(18,19)20)11-4-3-5-23-15(11)21/h8-14H,3-7H2,1-2H3.
What are the key properties of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate?
[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate has a molecular weight of 397.73 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxan-3-yl)methyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 20608180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).