methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate

C17H20F2O5 — CID 166059483

IUPACmethyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate
SMILESCOC(=O)[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1ccccc1OC(F)F
InChIInChI=1S/C17H20F2O5/c1-21-16(20)15(13-4-2-3-5-14(13)24-17(18)19)23-12-8-10-6-7-11(9-12)22-10/h2-5,10-12,15,17H,6-9H2,1H3/t10-,11-,15-/m1/s1
InChIKeyTVQMOKIRSCJKQF-UEKVPHQBSA-N
MW342.34 g/mol
LogP3.23
Rot. Bonds6

About methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate

methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate (PubChem CID 166059483) has the molecular formula C17H20F2O5 and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate
PubChem CID166059483
Molecular FormulaC17H20F2O5
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namemethyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate
SMILESCOC(=O)[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1ccccc1OC(F)F
InChIInChI=1S/C17H20F2O5/c1-21-16(20)15(13-4-2-3-5-14(13)24-17(18)19)23-12-8-10-6-7-11(9-12)22-10/h2-5,10-12,15,17H,6-9H2,1H3/t10-,11-,15-/m1/s1
InChIKeyTVQMOKIRSCJKQF-UEKVPHQBSA-N
XLogP3.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate?
The IUPAC name of methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate (CID 166059483) is methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate.
What is the SMILES notation for methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate?
The canonical SMILES for methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate is COC(=O)[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1ccccc1OC(F)F.
What is the InChIKey of methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate?
The InChIKey is TVQMOKIRSCJKQF-UEKVPHQBSA-N. The full InChI is InChI=1S/C17H20F2O5/c1-21-16(20)15(13-4-2-3-5-14(13)24-17(18)19)23-12-8-10-6-7-11(9-12)22-10/h2-5,10-12,15,17H,6-9H2,1H3/t10-,11-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate?
methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate has a molecular weight of 342.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate is sourced from PubChem (CID 166059483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).