[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate

C16H10F6O4 — CID 102182615

IUPAC[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-11-8-4-2-1-3-7(8)9-5-6-10(11)12(9)26-14(24)16(20,21)22/h1-6,9-12H/t9-,10+,11+,12+/m0/s1
InChIKeyGLRROCHXMRQETE-IRCOFANPSA-N
MW380.24 g/mol
LogP3.59
Rot. Bonds2

About [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate

[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate (PubChem CID 102182615) has the molecular formula C16H10F6O4 and a molecular weight of 380.24 g/mol. Its IUPAC name is [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate
PubChem CID102182615
Molecular FormulaC16H10F6O4
Molecular Weight380.24 g/mol
Exact Mass380.05
IUPAC Name[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-11-8-4-2-1-3-7(8)9-5-6-10(11)12(9)26-14(24)16(20,21)22/h1-6,9-12H/t9-,10+,11+,12+/m0/s1
InChIKeyGLRROCHXMRQETE-IRCOFANPSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate (CID 102182615) is [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate is O=C(O[C@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate?
The InChIKey is GLRROCHXMRQETE-IRCOFANPSA-N. The full InChI is InChI=1S/C16H10F6O4/c17-15(18,19)13(23)25-11-8-4-2-1-3-7(8)9-5-6-10(11)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,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate?
[(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate has a molecular weight of 380.24 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9S,12R)-8-(2,2,2-trifluoroacetyl)oxy-12-tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102182615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).