methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate

C16H20O4 — CID 138584881

IUPACmethyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
SMILESCOC(=O)c1cccc(C23CCC(CO)(CC2)CO3)c1
InChIInChI=1S/C16H20O4/c1-19-14(18)12-3-2-4-13(9-12)16-7-5-15(10-17,6-8-16)11-20-16/h2-4,9,17H,5-8,10-11H2,1H3
InChIKeyDHHXLYMZXNQWKO-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate

methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate (PubChem CID 138584881) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
PubChem CID138584881
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
SMILESCOC(=O)c1cccc(C23CCC(CO)(CC2)CO3)c1
InChIInChI=1S/C16H20O4/c1-19-14(18)12-3-2-4-13(9-12)16-7-5-15(10-17,6-8-16)11-20-16/h2-4,9,17H,5-8,10-11H2,1H3
InChIKeyDHHXLYMZXNQWKO-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate (CID 138584881) is methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate is COC(=O)c1cccc(C23CCC(CO)(CC2)CO3)c1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The InChIKey is DHHXLYMZXNQWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-14(18)12-3-2-4-13(9-12)16-7-5-15(10-17,6-8-16)11-20-16/h2-4,9,17H,5-8,10-11H2,1H3.
What are the key properties of methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate has a molecular weight of 276.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate is sourced from PubChem (CID 138584881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).