2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol

C21H24O3 — CID 90409078

IUPAC2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
SMILESOCCC12CCC(c3ccccc3Oc3ccccc3)(CC1)OC2
InChIInChI=1S/C21H24O3/c22-15-14-20-10-12-21(13-11-20,23-16-20)18-8-4-5-9-19(18)24-17-6-2-1-3-7-17/h1-9,22H,10-16H2
InChIKeyMXOSGMWEAJUFRK-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.65
Rot. Bonds5

About 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol

2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol (PubChem CID 90409078) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
PubChem CID90409078
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
SMILESOCCC12CCC(c3ccccc3Oc3ccccc3)(CC1)OC2
InChIInChI=1S/C21H24O3/c22-15-14-20-10-12-21(13-11-20,23-16-20)18-8-4-5-9-19(18)24-17-6-2-1-3-7-17/h1-9,22H,10-16H2
InChIKeyMXOSGMWEAJUFRK-UHFFFAOYSA-N
XLogP4.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol?
The IUPAC name of 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol (CID 90409078) is 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol.
What is the SMILES notation for 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol?
The canonical SMILES for 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol is OCCC12CCC(c3ccccc3Oc3ccccc3)(CC1)OC2.
What is the InChIKey of 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol?
The InChIKey is MXOSGMWEAJUFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-15-14-20-10-12-21(13-11-20,23-16-20)18-8-4-5-9-19(18)24-17-6-2-1-3-7-17/h1-9,22H,10-16H2.
What are the key properties of 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol?
2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol has a molecular weight of 324.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol is sourced from PubChem (CID 90409078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).