(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde

C8H12O4 — CID 57408480

IUPAC(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde
SMILESCC(=O)[C@H]1CC[C@@](C)(C=O)OO1
InChIInChI=1S/C8H12O4/c1-6(10)7-3-4-8(2,5-9)12-11-7/h5,7H,3-4H2,1-2H3/t7-,8+/m1/s1
InChIKeySCMPKOUVJPJOFX-SFYZADRCSA-N
MW172.18 g/mol
LogP0.64
Rot. Bonds2

About (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde

(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde (PubChem CID 57408480) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde
PubChem CID57408480
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde
SMILESCC(=O)[C@H]1CC[C@@](C)(C=O)OO1
InChIInChI=1S/C8H12O4/c1-6(10)7-3-4-8(2,5-9)12-11-7/h5,7H,3-4H2,1-2H3/t7-,8+/m1/s1
InChIKeySCMPKOUVJPJOFX-SFYZADRCSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde?
The IUPAC name of (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde (CID 57408480) is (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde?
The canonical SMILES for (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde is CC(=O)[C@H]1CC[C@@](C)(C=O)OO1.
What is the InChIKey of (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde?
The InChIKey is SCMPKOUVJPJOFX-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(10)7-3-4-8(2,5-9)12-11-7/h5,7H,3-4H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde?
(3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-acetyl-3-methyldioxane-3-carbaldehyde is sourced from PubChem (CID 57408480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).