[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate

C13H14O4 — CID 23254718

IUPAC[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1O2)c1ccccc1
InChIInChI=1S/C13H14O4/c14-11-9-6-7-10(16-9)12(11)17-13(15)8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+/m1/s1
InChIKeyZNQFJNRTHGVXAC-RHYQMDGZSA-N
MW234.25 g/mol
LogP1.13
Rot. Bonds2

About [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate

[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate (PubChem CID 23254718) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
PubChem CID23254718
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1O2)c1ccccc1
InChIInChI=1S/C13H14O4/c14-11-9-6-7-10(16-9)12(11)17-13(15)8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+/m1/s1
InChIKeyZNQFJNRTHGVXAC-RHYQMDGZSA-N
XLogP1.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate?
The IUPAC name of [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate (CID 23254718) is [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate.
What is the SMILES notation for [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate?
The canonical SMILES for [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate is O=C(O[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1O2)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate?
The InChIKey is ZNQFJNRTHGVXAC-RHYQMDGZSA-N. The full InChI is InChI=1S/C13H14O4/c14-11-9-6-7-10(16-9)12(11)17-13(15)8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+/m1/s1.
What are the key properties of [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate?
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate is sourced from PubChem (CID 23254718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).