(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid

C16H20Cl2O4 — CID 122638322

IUPAC(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1(CC)O[C@H](c2c(Cl)cccc2Cl)[C@@](CC)(C(=O)O)O1
InChIInChI=1S/C16H20Cl2O4/c1-4-15(5-2)21-13(16(6-3,22-15)14(19)20)12-10(17)8-7-9-11(12)18/h7-9,13H,4-6H2,1-3H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyOQXYHNXCSOQHTF-CJNGLKHVSA-N
MW347.24 g/mol
LogP4.83
Rot. Bonds5

About (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 122638322) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID122638322
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1(CC)O[C@H](c2c(Cl)cccc2Cl)[C@@](CC)(C(=O)O)O1
InChIInChI=1S/C16H20Cl2O4/c1-4-15(5-2)21-13(16(6-3,22-15)14(19)20)12-10(17)8-7-9-11(12)18/h7-9,13H,4-6H2,1-3H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyOQXYHNXCSOQHTF-CJNGLKHVSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid (CID 122638322) is (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid is CCC1(CC)O[C@H](c2c(Cl)cccc2Cl)[C@@](CC)(C(=O)O)O1.
What is the InChIKey of (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is OQXYHNXCSOQHTF-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-4-15(5-2)21-13(16(6-3,22-15)14(19)20)12-10(17)8-7-9-11(12)18/h7-9,13H,4-6H2,1-3H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 347.24 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2,6-dichlorophenyl)-2,2,4-triethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 122638322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).