2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde

C22H26O4 — CID 18944247

IUPAC2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
SMILESCC1(C)OCC(Cc2ccccc2C=O)C(COCc2ccccc2)O1
InChIInChI=1S/C22H26O4/c1-22(2)25-15-20(12-18-10-6-7-11-19(18)13-23)21(26-22)16-24-14-17-8-4-3-5-9-17/h3-11,13,20-21H,12,14-16H2,1-2H3
InChIKeyACEZZWIWPFHLSO-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.03
Rot. Bonds7

About 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde

2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde (PubChem CID 18944247) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
PubChem CID18944247
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
SMILESCC1(C)OCC(Cc2ccccc2C=O)C(COCc2ccccc2)O1
InChIInChI=1S/C22H26O4/c1-22(2)25-15-20(12-18-10-6-7-11-19(18)13-23)21(26-22)16-24-14-17-8-4-3-5-9-17/h3-11,13,20-21H,12,14-16H2,1-2H3
InChIKeyACEZZWIWPFHLSO-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944151
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
3-[2-[[4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944182
(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583
(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
CID 21160243
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde?
The IUPAC name of 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde (CID 18944247) is 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde.
What is the SMILES notation for 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde?
The canonical SMILES for 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde is CC1(C)OCC(Cc2ccccc2C=O)C(COCc2ccccc2)O1.
What is the InChIKey of 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde?
The InChIKey is ACEZZWIWPFHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-22(2)25-15-20(12-18-10-6-7-11-19(18)13-23)21(26-22)16-24-14-17-8-4-3-5-9-17/h3-11,13,20-21H,12,14-16H2,1-2H3.
What are the key properties of 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde?
2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde has a molecular weight of 354.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde is sourced from PubChem (CID 18944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).