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

C14H18O3 — CID 42600180

IUPAC(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@H](Cc2ccccc2)C[C@H](C=O)O1
InChIInChI=1S/C14H18O3/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyNBFWKGGPMVFPIP-CHWSQXEVSA-N
MW234.30 g/mol
LogP2.34
Rot. Bonds3

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

(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 42600180) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID42600180
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@H](Cc2ccccc2)C[C@H](C=O)O1
InChIInChI=1S/C14H18O3/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyNBFWKGGPMVFPIP-CHWSQXEVSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 118086012
(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane
CID 11727685
2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
CID 118085888
propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 86623179
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 42600180) is (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CC1(C)O[C@H](Cc2ccccc2)C[C@H](C=O)O1.
What is the InChIKey of (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is NBFWKGGPMVFPIP-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 42600180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).