(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

C9H16O3 — CID 59093862

IUPAC(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyWRLIMKSYFAMDGG-YUMQZZPRSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds2

About (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 59093862) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID59093862
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyWRLIMKSYFAMDGG-YUMQZZPRSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
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 (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 59093862) is (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CC[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is WRLIMKSYFAMDGG-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 59093862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).