(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C10H9F3O3 — CID 72695869

IUPAC(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@](O)(C(F)(F)F)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)9(15)7-5-2-1-4(3-5)6(7)8(14)16-9/h1-2,4-7,15H,3H2/t4-,5+,6-,7+,9+/m1/s1
InChIKeyIDLPKTPRCLGOOF-ALXXOCQFSA-N
MW234.17 g/mol
LogP1.23
Rot. Bonds

About (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 72695869) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID72695869
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@](O)(C(F)(F)F)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)9(15)7-5-2-1-4(3-5)6(7)8(14)16-9/h1-2,4-7,15H,3H2/t4-,5+,6-,7+,9+/m1/s1
InChIKeyIDLPKTPRCLGOOF-ALXXOCQFSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 72695869) is (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1O[C@](O)(C(F)(F)F)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is IDLPKTPRCLGOOF-ALXXOCQFSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)9(15)7-5-2-1-4(3-5)6(7)8(14)16-9/h1-2,4-7,15H,3H2/t4-,5+,6-,7+,9+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 234.17 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 72695869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).