(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde

C6H10O3 — CID 123278427

IUPAC(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde
SMILESC[C@H]1CO[C@H](C=O)CO1
InChIInChI=1S/C6H10O3/c1-5-3-9-6(2-7)4-8-5/h2,5-6H,3-4H2,1H3/t5-,6+/m0/s1
InChIKeyYTDHXNLLEURJTN-NTSWFWBYSA-N
MW130.14 g/mol
LogP-0.01
Rot. Bonds1

About (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde

(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde (PubChem CID 123278427) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde
PubChem CID123278427
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde
SMILESC[C@H]1CO[C@H](C=O)CO1
InChIInChI=1S/C6H10O3/c1-5-3-9-6(2-7)4-8-5/h2,5-6H,3-4H2,1H3/t5-,6+/m0/s1
InChIKeyYTDHXNLLEURJTN-NTSWFWBYSA-N
XLogP-0.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.01
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,5S)-5-methyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde (CID 123278427) is (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde is C[C@H]1CO[C@H](C=O)CO1.
What is the InChIKey of (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is YTDHXNLLEURJTN-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5-3-9-6(2-7)4-8-5/h2,5-6H,3-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde?
(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 130.14 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 123278427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).