[(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

C16H10F6O4 — CID 11632316

IUPAC[(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
SMILESO=C(O[C@@H]1[C@H]2c3ccccc3[C@@H]1C=C[C@@H]2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-10-6-5-9-7-3-1-2-4-8(7)11(10)12(9)26-14(24)16(20,21)22/h1-6,9-12H/t9-,10-,11-,12-/m0/s1
InChIKeyVIIQQHVNCYKTIP-BJDJZHNGSA-N
MW380.24 g/mol
LogP3.39
Rot. Bonds2

About [(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

[(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 (PubChem CID 11632316) has the molecular formula C16H10F6O4 and a molecular weight of 380.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11632316
Molecular FormulaC16H10F6O4
Molecular Weight380.24 g/mol
Exact Mass380.05
IUPAC Name[(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
SMILESO=C(O[C@@H]1[C@H]2c3ccccc3[C@@H]1C=C[C@@H]2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-10-6-5-9-7-3-1-2-4-8(7)11(10)12(9)26-14(24)16(20,21)22/h1-6,9-12H/t9-,10-,11-,12-/m0/s1
InChIKeyVIIQQHVNCYKTIP-BJDJZHNGSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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CID 24867738
3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl 4-phenylbut-3-enoate
CID 49858967
2-Fluorenemethanol, trifluoroacetate
CID 54397890
(2-fluoro-2,3-dihydro-1H-inden-1-yl) 2,2,2-trifluoroacetate
CID 154713436
(3-methyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 73154259
9H-Fluorene, 9-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-
CID 630389
1-Indanol trifluoroacetate ester
CID 14511517
Oowkjakrallxng-pbxrrbtrsa-
CID 23271593
2-Indanol trifluoroacetate ester
CID 91709708
9-Hydroxyfluorene, trifluoroacetate ester
CID 91724220
[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate
CID 101055923
2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 22924878

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@@H]1[C@H]2c3ccccc3[C@@H]1C=C[C@@H]2OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is VIIQQHVNCYKTIP-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-10-6-5-9-7-3-1-2-4-8(7)11(10)12(9)26-14(24)16(20,21)22/h1-6,9-12H/t9-,10-,11-,12-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).