1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

C16H20O4 — CID 167497503

IUPAC1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(COCc3ccccc3)(CC1)OC2
InChIInChI=1S/C16H20O4/c17-14(18)15-6-8-16(9-7-15,20-11-15)12-19-10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
InChIKeyUARUYQQZVZUHET-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.62
Rot. Bonds5

About 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 167497503) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID167497503
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(COCc3ccccc3)(CC1)OC2
InChIInChI=1S/C16H20O4/c17-14(18)15-6-8-16(9-7-15,20-11-15)12-19-10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
InChIKeyUARUYQQZVZUHET-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
5-[1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-1H-pyrazole-3-carbaldehyde
CID 167497420
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315
2-cyclopropyl-3-(phenylmethoxymethyl)oxolane-3-carboxylic acid
CID 102940040
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
N-[(1R,2R)-2-hydroxy-2-(phenylmethoxymethyl)cyclopentyl]acetamide
CID 10491797

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (CID 167497503) is 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12CCC(COCc3ccccc3)(CC1)OC2.
What is the InChIKey of 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is UARUYQQZVZUHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-14(18)15-6-8-16(9-7-15,20-11-15)12-19-10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18).
What are the key properties of 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 167497503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).