(3S)-6,6-dimethyldioxane-3-carbaldehyde

C7H12O3 — CID 101485690

IUPAC(3S)-6,6-dimethyldioxane-3-carbaldehyde
SMILESCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C7H12O3/c1-7(2)4-3-6(5-8)9-10-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyJEESDVVIYGRWFW-LURJTMIESA-N
MW144.17 g/mol
LogP1.07
Rot. Bonds1

About (3S)-6,6-dimethyldioxane-3-carbaldehyde

(3S)-6,6-dimethyldioxane-3-carbaldehyde (PubChem CID 101485690) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (3S)-6,6-dimethyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-6,6-dimethyldioxane-3-carbaldehyde
PubChem CID101485690
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(3S)-6,6-dimethyldioxane-3-carbaldehyde
SMILESCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C7H12O3/c1-7(2)4-3-6(5-8)9-10-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyJEESDVVIYGRWFW-LURJTMIESA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-dimethyldioxane-3-carbaldehyde?
The IUPAC name of (3S)-6,6-dimethyldioxane-3-carbaldehyde (CID 101485690) is (3S)-6,6-dimethyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S)-6,6-dimethyldioxane-3-carbaldehyde?
The canonical SMILES for (3S)-6,6-dimethyldioxane-3-carbaldehyde is CC1(C)CC[C@@H](C=O)OO1.
What is the InChIKey of (3S)-6,6-dimethyldioxane-3-carbaldehyde?
The InChIKey is JEESDVVIYGRWFW-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)4-3-6(5-8)9-10-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-6,6-dimethyldioxane-3-carbaldehyde?
(3S)-6,6-dimethyldioxane-3-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-dimethyldioxane-3-carbaldehyde is sourced from PubChem (CID 101485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).