methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate

C22H22F2O4 — CID 91076033

IUPACmethyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1O2
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/t17?,18-,19?,20?/m0/s1
InChIKeyIXQQMWIAXLMOHP-MRXCCOFVSA-N
MW388.41 g/mol
LogP4.18
Rot. Bonds5

About methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91076033) has the molecular formula C22H22F2O4 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91076033
Molecular FormulaC22H22F2O4
Molecular Weight388.41 g/mol
Exact Mass388.15
IUPAC Namemethyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1O2
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/t17?,18-,19?,20?/m0/s1
InChIKeyIXQQMWIAXLMOHP-MRXCCOFVSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 91076033) is methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1O2.
What is the InChIKey of methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IXQQMWIAXLMOHP-MRXCCOFVSA-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/t17?,18-,19?,20?/m0/s1.
What are the key properties of methyl (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S)-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 (1S)-3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).