CAS 100572-41-6 | 3,5,8-Trioxabicyclo[5.1.0]octane, 4,4-dimethyl-, (1R,7S)-rel- | CAS Number 100572-41-6

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100572-41-6 | 3,5,8-Trioxabicyclo[5.1.0]octane, 4,4-dimethyl-, (1R,7S)-rel-

CAS No: 100572-41-6 Catalog No: AG0002D0 MDL No:

Product Description

Catalog Number:

AG0002D0

Chemical Name:

3,5,8-Trioxabicyclo[5.1.0]octane, 4,4-dimethyl-, (1R,7S)-rel-

CAS Number:

100572-41-6

Molecular Formula:

C7H12O3

Molecular Weight:

144.1684

IUPAC Name:

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

InChI:

InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3

InChI Key:

GEKNCWQQNMEIMS-UHFFFAOYSA-N

SMILES:

CC1(C)OC[C@@H]2[C@H](CO1)O2

Properties

Complexity:

130

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

144.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

144.17g/mol

Monoisotopic Mass:

144.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

31A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.2

Literature

Title	Journal
Insight into the mechanism of the asymmetric ring-opening aminolysis of 4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane catalyzed by titanium/BINOLate/water system: evidence for the Ti(BINOLate)2-bearing active catalyst entities and the role of water.	Journal of the American Chemical Society 20080806