What is the molecular formula of (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane?

(4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane has a molecular formula of C12H16O2

What is the InChI Key of (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane molecule?

The InChI Key of (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane is: VMVFTCHLZRRVDJ-NXEZZACHSA-N.

What is the molecular weight of (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane?

(4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane presents a molecular weight of 192.25 g/mol.

(4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane?

The molecule (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane presents a molecular formula of C12H16O2 and its IUPAC name is (4R,5R)-4,5-dimethyl-2-(phenylmethyl)-1,3-dioxolane.

3D structure

Cartesian coordinates

Geometry of (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane VMVFTCHLZRRVDJ-NXEZZACHSA-N chemical compound 2D structure molecule svg — (4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane

Molecule descriptors

IUPAC name	(4R,5R)-2-benzyl-4,5-dimethyl-1,3-dioxolane
InChI code	InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m1/s1
InChI Key	VMVFTCHLZRRVDJ-NXEZZACHSA-N
SMILES	C[C@@H]1[C@H](OC(O1)CC2=CC=CC=C2)C

Physico-Chemical properties

IUPAC name	(4R,5R)-4,5-dimethyl-2-(phenylmethyl)-1,3-dioxolane
Molecular formula	C12H16O2
Molecular weight	192.25
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	2.7
Topological polar surface area	18.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.