[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate

C15H10F6O4 — CID 102182617

IUPAC[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1C2C[C@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F
InChIInChI=1S/C15H10F6O4/c16-14(17,18)12(22)24-9-5-8-6-3-1-2-4-7(6)10(9)11(8)25-13(23)15(19,20)21/h1-4,8-11H,5H2/t8?,9-,10?,11+/m0/s1
InChIKeyPQEPMCXQAWJOCB-QONHTCSSSA-N
MW368.23 g/mol
LogP3.22
Rot. Bonds2

About [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate

[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate (PubChem CID 102182617) has the molecular formula C15H10F6O4 and a molecular weight of 368.23 g/mol. Its IUPAC name is [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
PubChem CID102182617
Molecular FormulaC15H10F6O4
Molecular Weight368.23 g/mol
Exact Mass368.05
IUPAC Name[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1C2C[C@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F
InChIInChI=1S/C15H10F6O4/c16-14(17,18)12(22)24-9-5-8-6-3-1-2-4-7(6)10(9)11(8)25-13(23)15(19,20)21/h1-4,8-11H,5H2/t8?,9-,10?,11+/m0/s1
InChIKeyPQEPMCXQAWJOCB-QONHTCSSSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

(2-Phenyl-1-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 91486784
1,4-Methanonaphthalene-1(2H)-methanol, 2-(acetyloxy)-3,4-dihydro-, acetate
CID 372428
1,2,3,4-Tetrahydro-1,4-methanonaphthalen-2-yl formate
CID 267195
[(10R,12R)-12-(2,2,2-trifluoroacetyl)oxy-10-tetracyclo[7.2.1.02,11.03,8]dodeca-3,5,7-trienyl] 2,2,2-trifluoroacetate
CID 11552638
[(1S,8S,9S,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate
CID 11632316
syn-7-Acetoxybenzonorbornene
CID 582307
[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] formate
CID 21679653
(1R,8R,9S,11R)-9,11-diethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 9991552
[(1R,8R,9S,11R)-11-acetyloxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] acetate
CID 10106669
(1R,8R,9S,11R)-9,11-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 10375644
[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] acetate
CID 11275694
[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate
CID 11413275

Frequently Asked Questions

What is the IUPAC name of [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate (CID 102182617) is [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate is O=C(O[C@@H]1C2C[C@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F.
What is the InChIKey of [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The InChIKey is PQEPMCXQAWJOCB-QONHTCSSSA-N. The full InChI is InChI=1S/C15H10F6O4/c16-14(17,18)12(22)24-9-5-8-6-3-1-2-4-7(6)10(9)11(8)25-13(23)15(19,20)21/h1-4,8-11H,5H2/t8?,9-,10?,11+/m0/s1.
What are the key properties of [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate has a molecular weight of 368.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102182617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).