[(3R)-4-hydroxyoxan-3-yl] benzoate

C12H14O4 — CID 155182025

IUPAC[(3R)-4-hydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1COCCC1O)c1ccccc1
InChIInChI=1S/C12H14O4/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10?,11-/m1/s1
InChIKeyDEXINCNZOSGMPF-RRKGBCIJSA-N
MW222.24 g/mol
LogP0.99
Rot. Bonds2

About [(3R)-4-hydroxyoxan-3-yl] benzoate

[(3R)-4-hydroxyoxan-3-yl] benzoate (PubChem CID 155182025) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(3R)-4-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R)-4-hydroxyoxan-3-yl] benzoate
PubChem CID155182025
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(3R)-4-hydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1COCCC1O)c1ccccc1
InChIInChI=1S/C12H14O4/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10?,11-/m1/s1
InChIKeyDEXINCNZOSGMPF-RRKGBCIJSA-N
XLogP0.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68668779
(4-benzoyloxyoxolan-3-yl) benzoate
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[(3R,4R)-4-phenyloxolan-3-yl] benzoate
CID 126600996
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
1,4-oxathian-3-yl benzoate
CID 122377399
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(3R)-4-hydroxyoxan-3-yl] benzoate (CID 155182025) is [(3R)-4-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R)-4-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R)-4-hydroxyoxan-3-yl] benzoate is O=C(O[C@@H]1COCCC1O)c1ccccc1.
What is the InChIKey of [(3R)-4-hydroxyoxan-3-yl] benzoate?
The InChIKey is DEXINCNZOSGMPF-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H14O4/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10?,11-/m1/s1.
What are the key properties of [(3R)-4-hydroxyoxan-3-yl] benzoate?
[(3R)-4-hydroxyoxan-3-yl] benzoate has a molecular weight of 222.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 155182025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).