[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate

C17H20F2O6 — CID 15673513

IUPAC[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate
SMILESCCOC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H20F2O6/c1-4-22-15(21)17(18,19)13(12-10-23-16(2,3)25-12)24-14(20)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyOMWGKDXWCKGRHY-CHWSQXEVSA-N
MW358.34 g/mol
LogP2.56
Rot. Bonds6

About [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate

[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate (PubChem CID 15673513) has the molecular formula C17H20F2O6 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate
PubChem CID15673513
Molecular FormulaC17H20F2O6
Molecular Weight358.34 g/mol
Exact Mass358.12
IUPAC Name[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate
SMILESCCOC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H20F2O6/c1-4-22-15(21)17(18,19)13(12-10-23-16(2,3)25-12)24-14(20)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyOMWGKDXWCKGRHY-CHWSQXEVSA-N
XLogP2.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate?
The IUPAC name of [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate (CID 15673513) is [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate.
What is the SMILES notation for [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate?
The canonical SMILES for [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate is CCOC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate?
The InChIKey is OMWGKDXWCKGRHY-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20F2O6/c1-4-22-15(21)17(18,19)13(12-10-23-16(2,3)25-12)24-14(20)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate?
[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate has a molecular weight of 358.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2,2-difluoro-3-oxopropyl] benzoate is sourced from PubChem (CID 15673513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).