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100017-18-3 | 1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-6-methyl-, (2R,6R)-
CAS No: 100017-18-3 Catalog No: AG0000AD MDL No:
Product Description
Catalog Number:
AG0000AD
Chemical Name:
1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-6-methyl-, (2R,6R)-
CAS Number:
100017-18-3
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
(2R,6R)-2-tert-butyl-6-methyl-1,3-dioxan-4-one
InChI:
InChI=1S/C9H16O3/c1-6-5-7(10)12-8(11-6)9(2,3)4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChI Key:
SFWUTHYTQUXJTB-HTRCEHHLSA-N
SMILES:
C[C@@H]1CC(=O)O[C@@H](O1)C(C)(C)C
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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