[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate

C12H13ClO5 — CID 67675297

IUPAC[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1Cl)c1ccccc1
InChIInChI=1S/C12H13ClO5/c13-11-10(9(15)8(14)6-17-11)18-12(16)7-4-2-1-3-5-7/h1-5,8-11,14-15H,6H2/t8-,9-,10-,11-/m1/s1
InChIKeyWWCNDTOWOPKNRA-GWOFURMSSA-N
MW272.68 g/mol
LogP0.53
Rot. Bonds2

About [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate

[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate (PubChem CID 67675297) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
PubChem CID67675297
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1Cl)c1ccccc1
InChIInChI=1S/C12H13ClO5/c13-11-10(9(15)8(14)6-17-11)18-12(16)7-4-2-1-3-5-7/h1-5,8-11,14-15H,6H2/t8-,9-,10-,11-/m1/s1
InChIKeyWWCNDTOWOPKNRA-GWOFURMSSA-N
XLogP0.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
(6-chloro-4-methoxy-5-methylmorpholin-3-yl) benzoate
CID 142785247
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate (CID 67675297) is [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate is O=C(O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1Cl)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate?
The InChIKey is WWCNDTOWOPKNRA-GWOFURMSSA-N. The full InChI is InChI=1S/C12H13ClO5/c13-11-10(9(15)8(14)6-17-11)18-12(16)7-4-2-1-3-5-7/h1-5,8-11,14-15H,6H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate?
[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate has a molecular weight of 272.68 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 67675297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).