[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate

C16H12F6O4 — CID 102182618

IUPAC[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CC2C[C@@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F
InChIInChI=1S/C16H12F6O4/c17-15(18,19)13(23)25-10-5-7-6-11(26-14(24)16(20,21)22)12(10)9-4-2-1-3-8(7)9/h1-4,7,10-12H,5-6H2/t7?,10-,11+,12?
InChIKeySRNOBMHNTNMJDP-ZWIXXBCXSA-N
MW382.26 g/mol
LogP3.61
Rot. Bonds2

About [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate

[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate (PubChem CID 102182618) has the molecular formula C16H12F6O4 and a molecular weight of 382.26 g/mol. Its IUPAC name is [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
PubChem CID102182618
Molecular FormulaC16H12F6O4
Molecular Weight382.26 g/mol
Exact Mass382.06
IUPAC Name[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CC2C[C@@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F
InChIInChI=1S/C16H12F6O4/c17-15(18,19)13(23)25-10-5-7-6-11(26-14(24)16(20,21)22)12(10)9-4-2-1-3-8(7)9/h1-4,7,10-12H,5-6H2/t7?,10-,11+,12?
InChIKeySRNOBMHNTNMJDP-ZWIXXBCXSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate (CID 102182618) is [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate is O=C(O[C@H]1CC2C[C@@H](OC(=O)C(F)(F)F)C1c1ccccc12)C(F)(F)F.
What is the InChIKey of [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
The InChIKey is SRNOBMHNTNMJDP-ZWIXXBCXSA-N. The full InChI is InChI=1S/C16H12F6O4/c17-15(18,19)13(23)25-10-5-7-6-11(26-14(24)16(20,21)22)12(10)9-4-2-1-3-8(7)9/h1-4,7,10-12H,5-6H2/t7?,10-,11+,12?.
What are the key properties of [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate?
[(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate has a molecular weight of 382.26 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,12S)-12-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102182618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).