2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C22H30Cl2O14 — CID 161297296

IUPAC2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O=C(O)C(Cl)Cl
InChIInChI=1S/2C10H14O6.C2H2Cl2O2/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;3-1(4)2(5)6/h2*5-9,12H,3H2,1-2H3;1H,(H,5,6)/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;/m10./s1
InChIKeyVHDKBFFEOSHCMO-GZIUACOWSA-N
MW589.37 g/mol
LogP-0.65
Rot. Bonds5

About 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161297296) has the molecular formula C22H30Cl2O14 and a molecular weight of 589.37 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161297296
Molecular FormulaC22H30Cl2O14
Molecular Weight589.37 g/mol
Exact Mass588.10
IUPAC Name2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O=C(O)C(Cl)Cl
InChIInChI=1S/2C10H14O6.C2H2Cl2O2/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;3-1(4)2(5)6/h2*5-9,12H,3H2,1-2H3;1H,(H,5,6)/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;/m10./s1
InChIKeyVHDKBFFEOSHCMO-GZIUACOWSA-N
XLogP-0.65
TPSA201.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 161297296) is 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VHDKBFFEOSHCMO-GZIUACOWSA-N. The full InChI is InChI=1S/2C10H14O6.C2H2Cl2O2/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;3-1(4)2(5)6/h2*5-9,12H,3H2,1-2H3;1H,(H,5,6)/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;/m10./s1.
What are the key properties of 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 589.37 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161297296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).