[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate

C12H14O6 — CID 70302229

IUPAC[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
SMILESO=C(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C12H14O6/c13-8-6-17-12(10(15)9(8)14)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8-,9-,10-,12-/m1/s1
InChIKeyAZRXBZPAPSCDMI-DNRKLUKYSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds2

About [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate

[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate (PubChem CID 70302229) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
PubChem CID70302229
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
SMILESO=C(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C12H14O6/c13-8-6-17-12(10(15)9(8)14)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8-,9-,10-,12-/m1/s1
InChIKeyAZRXBZPAPSCDMI-DNRKLUKYSA-N
XLogP-0.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] benzoate
CID 102478995
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
CID 67675297
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate (CID 70302229) is [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate is O=C(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate?
The InChIKey is AZRXBZPAPSCDMI-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H14O6/c13-8-6-17-12(10(15)9(8)14)18-11(16)7-4-2-1-3-5-7/h1-5,8-10,12-15H,6H2/t8-,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate?
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate has a molecular weight of 254.24 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate is sourced from PubChem (CID 70302229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).