2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H20O4 — CID 79425213

IUPAC2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)(CC1(C(=O)O)CC2CCC1O2)c1ccccc1
InChIInChI=1S/C16H20O4/c1-15(19,11-5-3-2-4-6-11)10-16(14(17)18)9-12-7-8-13(16)20-12/h2-6,12-13,19H,7-10H2,1H3,(H,17,18)
InChIKeyXXWVWMFTFIOAHQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.31
Rot. Bonds4

About 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79425213) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79425213
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)(CC1(C(=O)O)CC2CCC1O2)c1ccccc1
InChIInChI=1S/C16H20O4/c1-15(19,11-5-3-2-4-6-11)10-16(14(17)18)9-12-7-8-13(16)20-12/h2-6,12-13,19H,7-10H2,1H3,(H,17,18)
InChIKeyXXWVWMFTFIOAHQ-UHFFFAOYSA-N
XLogP2.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116790869
2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65392841
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-phenylpropan-1-ol
CID 79135110
1-(2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxylic acid
CID 79426271
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194054
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
CID 91386154

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79425213) is 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(O)(CC1(C(=O)O)CC2CCC1O2)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XXWVWMFTFIOAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(19,11-5-3-2-4-6-11)10-16(14(17)18)9-12-7-8-13(16)20-12/h2-6,12-13,19H,7-10H2,1H3,(H,17,18).
What are the key properties of 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79425213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).