erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)

C36H45ErF9O6 — CID 138395324

IUPACerbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.[Er]
InChIInChI=1S/3C12H15F3O2.Er/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/b3*9-7+;/t3*6-,11+;/m111./s1
InChIKeyCOWNJRXIYSQDDV-PSMAIOHISA-N
MW911.99 g/mol
LogP10.16
Rot. Bonds

About erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)

erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) (PubChem CID 138395324) has the molecular formula C36H45ErF9O6 and a molecular weight of 911.99 g/mol. Its IUPAC name is erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one).

Molecular Properties

Compound Nameerbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
PubChem CID138395324
Molecular FormulaC36H45ErF9O6
Molecular Weight911.99 g/mol
Exact Mass910.24
IUPAC Nameerbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.[Er]
InChIInChI=1S/3C12H15F3O2.Er/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/b3*9-7+;/t3*6-,11+;/m111./s1
InChIKeyCOWNJRXIYSQDDV-PSMAIOHISA-N
XLogP10.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.99
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The IUPAC name of erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) (CID 138395324) is erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one).
What is the SMILES notation for erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The canonical SMILES for erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F.[Er].
What is the InChIKey of erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The InChIKey is COWNJRXIYSQDDV-PSMAIOHISA-N. The full InChI is InChI=1S/3C12H15F3O2.Er/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/b3*9-7+;/t3*6-,11+;/m111./s1.
What are the key properties of erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) has a molecular weight of 911.99 g/mol, XLogP of 10.16, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for erbium;tris((1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) is sourced from PubChem (CID 138395324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).