(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane

C13H15Cl3O3 — CID 100910946

IUPAC(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane
SMILESClC[C@H](Cl)COC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C13H15Cl3O3/c14-5-11(16)6-17-7-12-8-18-13(19-12)9-1-3-10(15)4-2-9/h1-4,11-13H,5-8H2/t11-,12-,13-/m0/s1
InChIKeyCKAGUBYMMHRUIZ-AVGNSLFASA-N
MW325.62 g/mol
LogP3.62
Rot. Bonds6

About (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane

(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane (PubChem CID 100910946) has the molecular formula C13H15Cl3O3 and a molecular weight of 325.62 g/mol. Its IUPAC name is (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane
PubChem CID100910946
Molecular FormulaC13H15Cl3O3
Molecular Weight325.62 g/mol
Exact Mass324.01
IUPAC Name(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane
SMILESClC[C@H](Cl)COC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C13H15Cl3O3/c14-5-11(16)6-17-7-12-8-18-13(19-12)9-1-3-10(15)4-2-9/h1-4,11-13H,5-8H2/t11-,12-,13-/m0/s1
InChIKeyCKAGUBYMMHRUIZ-AVGNSLFASA-N
XLogP3.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane?
The IUPAC name of (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane (CID 100910946) is (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane?
The canonical SMILES for (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane is ClC[C@H](Cl)COC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane?
The InChIKey is CKAGUBYMMHRUIZ-AVGNSLFASA-N. The full InChI is InChI=1S/C13H15Cl3O3/c14-5-11(16)6-17-7-12-8-18-13(19-12)9-1-3-10(15)4-2-9/h1-4,11-13H,5-8H2/t11-,12-,13-/m0/s1.
What are the key properties of (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane?
(2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane has a molecular weight of 325.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-chlorophenyl)-4-[[(2R)-2,3-dichloropropoxy]methyl]-1,3-dioxolane is sourced from PubChem (CID 100910946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).