(4S,5S)-4,5-dimethyl-1,3-dioxane

C6H12O2 — CID 59584696

IUPAC(4S,5S)-4,5-dimethyl-1,3-dioxane
SMILESC[C@@H]1OCOC[C@@H]1C
InChIInChI=1S/C6H12O2/c1-5-3-7-4-8-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyYMXZGCMNTIZHDC-WDSKDSINSA-N
MW116.16 g/mol
LogP1.02
Rot. Bonds

About (4S,5S)-4,5-dimethyl-1,3-dioxane

(4S,5S)-4,5-dimethyl-1,3-dioxane (PubChem CID 59584696) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (4S,5S)-4,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-4,5-dimethyl-1,3-dioxane
PubChem CID59584696
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(4S,5S)-4,5-dimethyl-1,3-dioxane
SMILESC[C@@H]1OCOC[C@@H]1C
InChIInChI=1S/C6H12O2/c1-5-3-7-4-8-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyYMXZGCMNTIZHDC-WDSKDSINSA-N
XLogP1.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dimethyl-1,3-dioxane?
The IUPAC name of (4S,5S)-4,5-dimethyl-1,3-dioxane (CID 59584696) is (4S,5S)-4,5-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,5S)-4,5-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,5S)-4,5-dimethyl-1,3-dioxane is C[C@@H]1OCOC[C@@H]1C.
What is the InChIKey of (4S,5S)-4,5-dimethyl-1,3-dioxane?
The InChIKey is YMXZGCMNTIZHDC-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O2/c1-5-3-7-4-8-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (4S,5S)-4,5-dimethyl-1,3-dioxane?
(4S,5S)-4,5-dimethyl-1,3-dioxane has a molecular weight of 116.16 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 59584696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).