(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane

C17H16Br2O2 — CID 125479930

IUPAC(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc([C@@H]2CO[C@@](CBr)(c3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C17H16Br2O2/c1-12-2-4-13(5-3-12)16-10-20-17(11-18,21-16)14-6-8-15(19)9-7-14/h2-9,16H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyWDCWZDFSTDPVDM-DLBZAZTESA-N
MW412.12 g/mol
LogP5.09
Rot. Bonds3

About (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane

(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane (PubChem CID 125479930) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane
PubChem CID125479930
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc([C@@H]2CO[C@@](CBr)(c3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C17H16Br2O2/c1-12-2-4-13(5-3-12)16-10-20-17(11-18,21-16)14-6-8-15(19)9-7-14/h2-9,16H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyWDCWZDFSTDPVDM-DLBZAZTESA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane?
The IUPAC name of (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane (CID 125479930) is (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane.
What is the SMILES notation for (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane?
The canonical SMILES for (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane is Cc1ccc([C@@H]2CO[C@@](CBr)(c3ccc(Br)cc3)O2)cc1.
What is the InChIKey of (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane?
The InChIKey is WDCWZDFSTDPVDM-DLBZAZTESA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-12-2-4-13(5-3-12)16-10-20-17(11-18,21-16)14-6-8-15(19)9-7-14/h2-9,16H,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane?
(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane has a molecular weight of 412.12 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane is sourced from PubChem (CID 125479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).