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

C36H45F9O6Yb — CID 10953055

IUPACtris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium
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.[Yb]
InChIInChI=1S/3C12H15F3O2.Yb/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+;/m000./s1
InChIKeyFHKIFNXICKDGCC-CHLNTJHBSA-N
MW917.77 g/mol
LogP10.16
Rot. Bonds

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

tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium (PubChem CID 10953055) has the molecular formula C36H45F9O6Yb and a molecular weight of 917.77 g/mol. Its IUPAC name is tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium.

Molecular Properties

Compound Nametris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium
PubChem CID10953055
Molecular FormulaC36H45F9O6Yb
Molecular Weight917.77 g/mol
Exact Mass918.25
IUPAC Nametris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium
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.[Yb]
InChIInChI=1S/3C12H15F3O2.Yb/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+;/m000./s1
InChIKeyFHKIFNXICKDGCC-CHLNTJHBSA-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 ≤ 500917.77
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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Related Compounds

(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
CID 98154065
europium;1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one;(3E)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
CID 134081327
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
praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
CID 50912495
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
europium(3+);tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate)
CID 5490150
bis(dysprosium(3+));bis(2-pyridin-2-ylpyridine);hexakis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139940
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185

Frequently Asked Questions

What is the IUPAC name of tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium?
The IUPAC name of tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium (CID 10953055) is tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium.
What is the SMILES notation for tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium?
The canonical SMILES for tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium 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.[Yb].
What is the InChIKey of tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium?
The InChIKey is FHKIFNXICKDGCC-CHLNTJHBSA-N. The full InChI is InChI=1S/3C12H15F3O2.Yb/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+;/m000./s1.
What are the key properties of tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium?
tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium has a molecular weight of 917.77 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 tris((1S,3Z,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one);ytterbium is sourced from PubChem (CID 10953055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).