[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate

C10H15Cl5O4 — CID 102478815

IUPAC[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
SMILESCOC(C[C@H](Cl)[C@@H](Cl)[C@@H](C)OC(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C10H15Cl5O4/c1-5(19-9(16)10(13,14)15)8(12)6(11)4-7(17-2)18-3/h5-8H,4H2,1-3H3/t5-,6+,8+/m1/s1
InChIKeyBXPDSWNJHVWFJO-CHKWXVPMSA-N
MW376.49 g/mol
LogP3.51
Rot. Bonds7

About [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate

[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate (PubChem CID 102478815) has the molecular formula C10H15Cl5O4 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
PubChem CID102478815
Molecular FormulaC10H15Cl5O4
Molecular Weight376.49 g/mol
Exact Mass373.94
IUPAC Name[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
SMILESCOC(C[C@H](Cl)[C@@H](Cl)[C@@H](C)OC(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C10H15Cl5O4/c1-5(19-9(16)10(13,14)15)8(12)6(11)4-7(17-2)18-3/h5-8H,4H2,1-3H3/t5-,6+,8+/m1/s1
InChIKeyBXPDSWNJHVWFJO-CHKWXVPMSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate with MolForge

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Related Compounds

3-chloro-1,1-dimethoxybutane
CID 119097582
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
CID 71340882
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
CID 531064
1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
CID 159826780
2-amino-4,4-dimethoxybutanoic acid
CID 20649849
2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
CID 518752
methyl 2,2,5-trichlorohexanoate
CID 101280352
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
propan-2-ylsilane;2,2,2-trichloroacetic acid
CID 174846669

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate (CID 102478815) is [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate is COC(C[C@H](Cl)[C@@H](Cl)[C@@H](C)OC(=O)C(Cl)(Cl)Cl)OC.
What is the InChIKey of [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate?
The InChIKey is BXPDSWNJHVWFJO-CHKWXVPMSA-N. The full InChI is InChI=1S/C10H15Cl5O4/c1-5(19-9(16)10(13,14)15)8(12)6(11)4-7(17-2)18-3/h5-8H,4H2,1-3H3/t5-,6+,8+/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate?
[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate has a molecular weight of 376.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 102478815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).