methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate

C22H22F2O4 — CID 18756295

IUPACmethyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIInChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3
InChIKeyIXQQMWIAXLMOHP-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.18
Rot. Bonds5

About methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18756295) has the molecular formula C22H22F2O4 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18756295
Molecular FormulaC22H22F2O4
Molecular Weight388.41 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIInChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3
InChIKeyIXQQMWIAXLMOHP-UHFFFAOYSA-N
XLogP4.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57254226
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67768471
methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71454467
1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934165
methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10650004
methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69023126
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 101385012
methyl (1R,2S,3R,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11695587

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 18756295) is methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2.
What is the InChIKey of methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IXQQMWIAXLMOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O4/c1-26-22(25)20-18-11-10-17(27-18)12-19(20)28-21(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21H,10-12H2,1H3.
What are the key properties of methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18756295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).