[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate

C12H17Cl3O6 — CID 89240280

IUPAC[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate
SMILES[3H][C@H]1CC(OC(=O)CCC(C)=O)[C@@H](COC(O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C12H17Cl3O6/c1-7(16)2-3-10(17)21-8-4-5-19-9(8)6-20-11(18)12(13,14)15/h8-9,11,18H,2-6H2,1H3/t8?,9-,11?/m1/s1/i5T/t5-,8?,9+,11?/m0
InChIKeyANJICIQQHFETQM-MFEWXHRASA-N
MW365.63 g/mol
LogP1.76
Rot. Bonds7

About [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate

[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate (PubChem CID 89240280) has the molecular formula C12H17Cl3O6 and a molecular weight of 365.63 g/mol. Its IUPAC name is [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate
PubChem CID89240280
Molecular FormulaC12H17Cl3O6
Molecular Weight365.63 g/mol
Exact Mass364.02
IUPAC Name[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate
SMILES[3H][C@H]1CC(OC(=O)CCC(C)=O)[C@@H](COC(O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C12H17Cl3O6/c1-7(16)2-3-10(17)21-8-4-5-19-9(8)6-20-11(18)12(13,14)15/h8-9,11,18H,2-6H2,1H3/t8?,9-,11?/m1/s1/i5T/t5-,8?,9+,11?/m0
InChIKeyANJICIQQHFETQM-MFEWXHRASA-N
XLogP1.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.63
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate (CID 89240280) is [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate is [3H][C@H]1CC(OC(=O)CCC(C)=O)[C@@H](COC(O)C(Cl)(Cl)Cl)O1.
What is the InChIKey of [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate?
The InChIKey is ANJICIQQHFETQM-MFEWXHRASA-N. The full InChI is InChI=1S/C12H17Cl3O6/c1-7(16)2-3-10(17)21-8-4-5-19-9(8)6-20-11(18)12(13,14)15/h8-9,11,18H,2-6H2,1H3/t8?,9-,11?/m1/s1/i5T/t5-,8?,9+,11?/m0.
What are the key properties of [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate?
[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate has a molecular weight of 365.63 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 89240280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).