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

C9H14O3 — CID 134854735

IUPAC(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESC=C[C@@H]1C[C@H](C=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1
InChIKeyUXBUPPYFGZBCAG-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 134854735) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID134854735
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESC=C[C@@H]1C[C@H](C=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1
InChIKeyUXBUPPYFGZBCAG-HTQZYQBOSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 134854735) is (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is C=C[C@@H]1C[C@H](C=O)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is UXBUPPYFGZBCAG-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7-5-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1.
What are the key properties of (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 134854735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).