(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C16H17F3O2 — CID 122382900

IUPAC(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#CCCC1(C(F)(F)F)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C16H17F3O2/c1-2-3-4-5-8-15(16(17,18)19)13-11-7-6-10(9-11)12(13)14(20)21-15/h6-7,10-13H,2,5,8-9H2,1H3
InChIKeyJVZDMYZBBFDSJU-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.48
Rot. Bonds2

About (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 122382900) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID122382900
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#CCCC1(C(F)(F)F)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C16H17F3O2/c1-2-3-4-5-8-15(16(17,18)19)13-11-7-6-10(9-11)12(13)14(20)21-15/h6-7,10-13H,2,5,8-9H2,1H3
InChIKeyJVZDMYZBBFDSJU-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 122382900) is (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CCC#CCCC1(C(F)(F)F)OC(=O)C2C3C=CC(C3)C21.
What is the InChIKey of (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is JVZDMYZBBFDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-2-3-4-5-8-15(16(17,18)19)13-11-7-6-10(9-11)12(13)14(20)21-15/h6-7,10-13H,2,5,8-9H2,1H3.
What are the key properties of (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 298.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 122382900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).