methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

C16H23F3O3 — CID 71157981

IUPACmethyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C
InChIInChI=1S/C16H23F3O3/c1-13(2)10-8-6-9(11(10)14(3,4)22-13)15(7-8,12(20)21-5)16(17,18)19/h8-11H,6-7H2,1-5H3
InChIKeyPNOZTJUVYYWFIU-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.57
Rot. Bonds1

About methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 71157981) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID71157981
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Namemethyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C
InChIInChI=1S/C16H23F3O3/c1-13(2)10-8-6-9(11(10)14(3,4)22-13)15(7-8,12(20)21-5)16(17,18)19/h8-11H,6-7H2,1-5H3
InChIKeyPNOZTJUVYYWFIU-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 71157981) is methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is COC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C.
What is the InChIKey of methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is PNOZTJUVYYWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-13(2)10-8-6-9(11(10)14(3,4)22-13)15(7-8,12(20)21-5)16(17,18)19/h8-11H,6-7H2,1-5H3.
What are the key properties of methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 71157981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).