3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H14O4 — CID 117194197

IUPAC3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1c1ccc(O)cc1
InChIInChI=1S/C13H14O4/c14-8-3-1-7(2-4-8)11-9-5-6-10(17-9)12(11)13(15)16/h1-4,9-12,14H,5-6H2,(H,15,16)
InChIKeyGXPWGBXLKABRDK-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.74
Rot. Bonds2

About 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194197) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194197
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1c1ccc(O)cc1
InChIInChI=1S/C13H14O4/c14-8-3-1-7(2-4-8)11-9-5-6-10(17-9)12(11)13(15)16/h1-4,9-12,14H,5-6H2,(H,15,16)
InChIKeyGXPWGBXLKABRDK-UHFFFAOYSA-N
XLogP1.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160553731
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
(1R,2S,3R,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99843955
(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129374885
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52943121
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194197) is 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GXPWGBXLKABRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-8-3-1-7(2-4-8)11-9-5-6-10(17-9)12(11)13(15)16/h1-4,9-12,14H,5-6H2,(H,15,16).
What are the key properties of 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).