(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid

C7H8Cl2O6 — CID 54002289

IUPAC(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCC1(C)O[C@@](Cl)(C(=O)O)[C@](Cl)(C(=O)O)O1
InChIInChI=1S/C7H8Cl2O6/c1-5(2)14-6(8,3(10)11)7(9,15-5)4(12)13/h1-2H3,(H,10,11)(H,12,13)/t6-,7-/m0/s1
InChIKeyKMLHIQKPMNOTAI-BQBZGAKWSA-N
MW259.04 g/mol
LogP0.81
Rot. Bonds2

About (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid

(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 54002289) has the molecular formula C7H8Cl2O6 and a molecular weight of 259.04 g/mol. Its IUPAC name is (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID54002289
Molecular FormulaC7H8Cl2O6
Molecular Weight259.04 g/mol
Exact Mass257.97
IUPAC Name(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCC1(C)O[C@@](Cl)(C(=O)O)[C@](Cl)(C(=O)O)O1
InChIInChI=1S/C7H8Cl2O6/c1-5(2)14-6(8,3(10)11)7(9,15-5)4(12)13/h1-2H3,(H,10,11)(H,12,13)/t6-,7-/m0/s1
InChIKeyKMLHIQKPMNOTAI-BQBZGAKWSA-N
XLogP0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.04
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid (CID 54002289) is (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid is CC1(C)O[C@@](Cl)(C(=O)O)[C@](Cl)(C(=O)O)O1.
What is the InChIKey of (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is KMLHIQKPMNOTAI-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H8Cl2O6/c1-5(2)14-6(8,3(10)11)7(9,15-5)4(12)13/h1-2H3,(H,10,11)(H,12,13)/t6-,7-/m0/s1.
What are the key properties of (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 259.04 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 54002289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).