[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate

C8H9Cl5O2 — CID 101132735

IUPAC[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](Cl)[C@@H](Cl)C(Cl)[C@@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H9Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-8H,1H3/t3?,4-,5+,6-,7+,8?
InChIKeyXGMLQHVCPYDYQJ-IZKSUQRTSA-N
MW314.42 g/mol
LogP2.97
Rot. Bonds1

About [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate

[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate (PubChem CID 101132735) has the molecular formula C8H9Cl5O2 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
PubChem CID101132735
Molecular FormulaC8H9Cl5O2
Molecular Weight314.42 g/mol
Exact Mass311.90
IUPAC Name[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](Cl)[C@@H](Cl)C(Cl)[C@@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H9Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-8H,1H3/t3?,4-,5+,6-,7+,8?
InChIKeyXGMLQHVCPYDYQJ-IZKSUQRTSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
CID 91526415
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 70192411
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate?
The IUPAC name of [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate (CID 101132735) is [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate.
What is the SMILES notation for [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate?
The canonical SMILES for [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate is CC(=O)OC1[C@@H](Cl)[C@@H](Cl)C(Cl)[C@@H](Cl)[C@H]1Cl.
What is the InChIKey of [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate?
The InChIKey is XGMLQHVCPYDYQJ-IZKSUQRTSA-N. The full InChI is InChI=1S/C8H9Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-8H,1H3/t3?,4-,5+,6-,7+,8?.
What are the key properties of [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate?
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate has a molecular weight of 314.42 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate is sourced from PubChem (CID 101132735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).