[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium

C24H26F4NO4+ — CID 89108400

IUPAC[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)CC[C@H]2OC12
InChIInChI=1S/C24H26F4NO4/c1-29(2,3)20-12-19(4-5-21-22(20)33-21)32-23(30)24(31,13-6-15(25)10-16(26)7-13)14-8-17(27)11-18(28)9-14/h6-11,19-22,31H,4-5,12H2,1-3H3/q+1/t19-,20?,21-,22?/m1/s1
InChIKeyMKLXQHGZCVWHBO-BJTVZRGDSA-N
MW468.47 g/mol
LogP3.42
Rot. Bonds5

About [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium

[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium (PubChem CID 89108400) has the molecular formula C24H26F4NO4+ and a molecular weight of 468.47 g/mol. Its IUPAC name is [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium
PubChem CID89108400
Molecular FormulaC24H26F4NO4+
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)CC[C@H]2OC12
InChIInChI=1S/C24H26F4NO4/c1-29(2,3)20-12-19(4-5-21-22(20)33-21)32-23(30)24(31,13-6-15(25)10-16(26)7-13)14-8-17(27)11-18(28)9-14/h6-11,19-22,31H,4-5,12H2,1-3H3/q+1/t19-,20?,21-,22?/m1/s1
InChIKeyMKLXQHGZCVWHBO-BJTVZRGDSA-N
XLogP3.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium?
The IUPAC name of [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium (CID 89108400) is [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium.
What is the SMILES notation for [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium?
The canonical SMILES for [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium is C[N+](C)(C)C1C[C@H](OC(=O)C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)CC[C@H]2OC12.
What is the InChIKey of [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium?
The InChIKey is MKLXQHGZCVWHBO-BJTVZRGDSA-N. The full InChI is InChI=1S/C24H26F4NO4/c1-29(2,3)20-12-19(4-5-21-22(20)33-21)32-23(30)24(31,13-6-15(25)10-16(26)7-13)14-8-17(27)11-18(28)9-14/h6-11,19-22,31H,4-5,12H2,1-3H3/q+1/t19-,20?,21-,22?/m1/s1.
What are the key properties of [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium?
[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium has a molecular weight of 468.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium is sourced from PubChem (CID 89108400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).