[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

C20H19ClO7 — CID 67553086

IUPAC[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@]1(C(=O)c2ccccc2)[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C20H19ClO7/c21-15-14(11-22)27-19(26)17(24)20(15,16(23)12-7-3-1-4-8-12)28-18(25)13-9-5-2-6-10-13/h1-10,14-15,17,19,22,24,26H,11H2/t14-,15+,17+,19+,20-/m1/s1
InChIKeyHDEOIMSGYMAQPL-YOJMASELSA-N
MW406.82 g/mol
LogP1.14
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 67553086) has the molecular formula C20H19ClO7 and a molecular weight of 406.82 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
PubChem CID67553086
Molecular FormulaC20H19ClO7
Molecular Weight406.82 g/mol
Exact Mass406.08
IUPAC Name[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@]1(C(=O)c2ccccc2)[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C20H19ClO7/c21-15-14(11-22)27-19(26)17(24)20(15,16(23)12-7-3-1-4-8-12)28-18(25)13-9-5-2-6-10-13/h1-10,14-15,17,19,22,24,26H,11H2/t14-,15+,17+,19+,20-/m1/s1
InChIKeyHDEOIMSGYMAQPL-YOJMASELSA-N
XLogP1.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 67553086) is [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is O=C(O[C@]1(C(=O)c2ccccc2)[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1Cl)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The InChIKey is HDEOIMSGYMAQPL-YOJMASELSA-N. The full InChI is InChI=1S/C20H19ClO7/c21-15-14(11-22)27-19(26)17(24)20(15,16(23)12-7-3-1-4-8-12)28-18(25)13-9-5-2-6-10-13/h1-10,14-15,17,19,22,24,26H,11H2/t14-,15+,17+,19+,20-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 406.82 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 67553086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).