(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde

C13H16O3 — CID 86628866

IUPAC(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)COC(c2ccccc2)O[C@H]1C=O
InChIInChI=1S/C13H16O3/c1-13(2)9-15-12(16-11(13)8-14)10-6-4-3-5-7-10/h3-8,11-12H,9H2,1-2H3/t11-,12?/m0/s1
InChIKeyVOLOYSRUWZPARN-PXYINDEMSA-N
MW220.27 g/mol
LogP2.33
Rot. Bonds2

About (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde

(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde (PubChem CID 86628866) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
PubChem CID86628866
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)COC(c2ccccc2)O[C@H]1C=O
InChIInChI=1S/C13H16O3/c1-13(2)9-15-12(16-11(13)8-14)10-6-4-3-5-7-10/h3-8,11-12H,9H2,1-2H3/t11-,12?/m0/s1
InChIKeyVOLOYSRUWZPARN-PXYINDEMSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.33
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 (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde (CID 86628866) is (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde is CC1(C)COC(c2ccccc2)O[C@H]1C=O.
What is the InChIKey of (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is VOLOYSRUWZPARN-PXYINDEMSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)9-15-12(16-11(13)8-14)10-6-4-3-5-7-10/h3-8,11-12H,9H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 86628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).