(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane

C12H14Cl2O2 — CID 58526661

IUPAC(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc([C@@]2(CCl)OC[C@@H](CCl)O2)cc1
InChIInChI=1S/C12H14Cl2O2/c1-9-2-4-10(5-3-9)12(8-14)15-7-11(6-13)16-12/h2-5,11H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyJMAMIGUQZHLTSF-NEPJUHHUSA-N
MW261.15 g/mol
LogP3.04
Rot. Bonds3

About (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane

(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane (PubChem CID 58526661) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane
PubChem CID58526661
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc([C@@]2(CCl)OC[C@@H](CCl)O2)cc1
InChIInChI=1S/C12H14Cl2O2/c1-9-2-4-10(5-3-9)12(8-14)15-7-11(6-13)16-12/h2-5,11H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyJMAMIGUQZHLTSF-NEPJUHHUSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane?
The IUPAC name of (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane (CID 58526661) is (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane.
What is the SMILES notation for (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane?
The canonical SMILES for (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane is Cc1ccc([C@@]2(CCl)OC[C@@H](CCl)O2)cc1.
What is the InChIKey of (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane?
The InChIKey is JMAMIGUQZHLTSF-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-9-2-4-10(5-3-9)12(8-14)15-7-11(6-13)16-12/h2-5,11H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane?
(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane has a molecular weight of 261.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane is sourced from PubChem (CID 58526661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).