[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate

C8H9Cl5O7 — CID 87618768

IUPAC[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@](Cl)(C(=O)Cl)[C@](O)(Cl)[C@@](O)(Cl)[C@H](O)C(O)Cl
InChIInChI=1S/C8H9Cl5O7/c1-2(14)20-7(12,5(10)17)8(13,19)6(11,18)3(15)4(9)16/h3-4,15-16,18-19H,1H3/t3-,4?,6-,7+,8+/m1/s1
InChIKeyIJASICCBCSUIMJ-JOKINTLVSA-N
MW394.42 g/mol
LogP0.02
Rot. Bonds6

About [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate

[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate (PubChem CID 87618768) has the molecular formula C8H9Cl5O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate
PubChem CID87618768
Molecular FormulaC8H9Cl5O7
Molecular Weight394.42 g/mol
Exact Mass391.88
IUPAC Name[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@](Cl)(C(=O)Cl)[C@](O)(Cl)[C@@](O)(Cl)[C@H](O)C(O)Cl
InChIInChI=1S/C8H9Cl5O7/c1-2(14)20-7(12,5(10)17)8(13,19)6(11,18)3(15)4(9)16/h3-4,15-16,18-19H,1H3/t3-,4?,6-,7+,8+/m1/s1
InChIKeyIJASICCBCSUIMJ-JOKINTLVSA-N
XLogP0.02
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate (CID 87618768) is [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate is CC(=O)O[C@@](Cl)(C(=O)Cl)[C@](O)(Cl)[C@@](O)(Cl)[C@H](O)C(O)Cl.
What is the InChIKey of [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate?
The InChIKey is IJASICCBCSUIMJ-JOKINTLVSA-N. The full InChI is InChI=1S/C8H9Cl5O7/c1-2(14)20-7(12,5(10)17)8(13,19)6(11,18)3(15)4(9)16/h3-4,15-16,18-19H,1H3/t3-,4?,6-,7+,8+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate?
[(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate has a molecular weight of 394.42 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-1,2,3,4,6-pentachloro-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 87618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).