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

C16H14Br2O2 — CID 124638133

IUPAC(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane
SMILESBrC[C@@]1(c2ccccc2)OC[C@@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C16H14Br2O2/c17-11-16(13-4-2-1-3-5-13)19-10-15(20-16)12-6-8-14(18)9-7-12/h1-9,15H,10-11H2/t15-,16+/m0/s1
InChIKeyQTUWUHHXRJKJJT-JKSUJKDBSA-N
MW398.09 g/mol
LogP4.78
Rot. Bonds3

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

(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane (PubChem CID 124638133) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane
PubChem CID124638133
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane
SMILESBrC[C@@]1(c2ccccc2)OC[C@@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C16H14Br2O2/c17-11-16(13-4-2-1-3-5-13)19-10-15(20-16)12-6-8-14(18)9-7-12/h1-9,15H,10-11H2/t15-,16+/m0/s1
InChIKeyQTUWUHHXRJKJJT-JKSUJKDBSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.09
LogP ≤ 54.78
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 (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane?
The IUPAC name of (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane (CID 124638133) is (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane.
What is the SMILES notation for (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane?
The canonical SMILES for (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane is BrC[C@@]1(c2ccccc2)OC[C@@H](c2ccc(Br)cc2)O1.
What is the InChIKey of (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane?
The InChIKey is QTUWUHHXRJKJJT-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H14Br2O2/c17-11-16(13-4-2-1-3-5-13)19-10-15(20-16)12-6-8-14(18)9-7-12/h1-9,15H,10-11H2/t15-,16+/m0/s1.
What are the key properties of (2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane?
(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane has a molecular weight of 398.09 g/mol, XLogP of 4.78, 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)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 124638133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).