(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate

C16H15F5O5 — CID 122450375

IUPAC(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C)OC(=O)OC(C)(C)C1(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5O5/c1-14(2)16(5,15(3,4)26-13(23)25-14)12(22)24-11-9(20)7(18)6(17)8(19)10(11)21/h1-5H3
InChIKeyCXFDDHQMSJXLKS-UHFFFAOYSA-N
MW382.28 g/mol
LogP4.02
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 122450375) has the molecular formula C16H15F5O5 and a molecular weight of 382.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID122450375
Molecular FormulaC16H15F5O5
Molecular Weight382.28 g/mol
Exact Mass382.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C)OC(=O)OC(C)(C)C1(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5O5/c1-14(2)16(5,15(3,4)26-13(23)25-14)12(22)24-11-9(20)7(18)6(17)8(19)10(11)21/h1-5H3
InChIKeyCXFDDHQMSJXLKS-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate (CID 122450375) is (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C)OC(=O)OC(C)(C)C1(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is CXFDDHQMSJXLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5O5/c1-14(2)16(5,15(3,4)26-13(23)25-14)12(22)24-11-9(20)7(18)6(17)8(19)10(11)21/h1-5H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 382.28 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 122450375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).