(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethenyl-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 68896314
3,3-dimethyl-5-phenyloxolane-2-carbaldehyde
CID 175344620
2,4,4-trimethyl-3-phenyloxolane
CID 78139308
(4S)-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 15673073
(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
CID 102113579
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
CID 14827744
[(2S,4R,5R)-5-methyl-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-yl]methanol
CID 11470665
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
(2S,4R,4aR,6R,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 680159
(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide
CID 11291516

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).