(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde

C7H12O3 — CID 139258184

IUPAC(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESC[C@H]1OC[C@@H](C=O)O[C@@H]1C
InChIInChI=1S/C7H12O3/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeySQKFXBNYFPUAIT-FSDSQADBSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds1

About (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde

(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde (PubChem CID 139258184) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
PubChem CID139258184
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESC[C@H]1OC[C@@H](C=O)O[C@@H]1C
InChIInChI=1S/C7H12O3/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeySQKFXBNYFPUAIT-FSDSQADBSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde (CID 139258184) is (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde is C[C@H]1OC[C@@H](C=O)O[C@@H]1C.
What is the InChIKey of (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is SQKFXBNYFPUAIT-FSDSQADBSA-N. The full InChI is InChI=1S/C7H12O3/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3/t5-,6-,7-/m1/s1.
What are the key properties of (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
(2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5,6-dimethyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 139258184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).