What is the molecular formula of (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?

(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene has a molecular formula of C9H8O

What is the InChI Key of (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene molecule?

The InChI Key of (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is: UKGCFMYYDATGNN-DTWKUNHWSA-N.

What is the molecular weight of (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?

(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene presents a molecular weight of 132.16 g/mol.

(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?

The molecule (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene presents a molecular formula of C9H8O and its IUPAC name is (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.

3D structure

Cartesian coordinates

Geometry of (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene UKGCFMYYDATGNN-DTWKUNHWSA-N chemical compound 2D structure molecule svg — (1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

Molecule descriptors

IUPAC name	(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
InChI code	InChI=1S/C9H8O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-4,8-9H,5H2/t8-,9+/m0/s1
InChI Key	UKGCFMYYDATGNN-DTWKUNHWSA-N
SMILES	C1[C@H]2[C@H](O2)C3=CC=CC=C31

Physico-Chemical properties

IUPAC name	(1aR,6aS)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
Molecular formula	C9H8O
Molecular weight	132.16
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	1.5
Topological polar surface area	12.5

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.