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

C16H22O4 — CID 10660225

IUPAC(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](C=O)O1
InChIInChI=1S/C16H22O4/c1-16(2)19-14(10-15(11-17)20-16)8-9-18-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3/t14-,15-/m0/s1
InChIKeyICRJRSDGDVZOSH-GJZGRUSLSA-N
MW278.35 g/mol
LogP2.70
Rot. Bonds6

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

(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde (PubChem CID 10660225) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde
PubChem CID10660225
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](C=O)O1
InChIInChI=1S/C16H22O4/c1-16(2)19-14(10-15(11-17)20-16)8-9-18-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3/t14-,15-/m0/s1
InChIKeyICRJRSDGDVZOSH-GJZGRUSLSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-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

2-(Methoxymethoxy)-2-phenylacetaldehyde
CID 13662207
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
[(2R,3R,4aR,8R,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926709
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926806
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11128721
Benzyloxy-(2,2-dimethyl-[1,3]dioxolan-4-YL)-acetaldehyde
CID 496419
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10538633
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
CID 10972824
Propanal, 2-[(phenylmethoxy)methoxy]-, (2S)-
CID 10997886
(2R,3S)-2,3-bis(methoxymethoxy)-4-phenylmethoxybutanal
CID 11077368
tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate
CID 72714036

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde (CID 10660225) is (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde is CC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](C=O)O1.
What is the InChIKey of (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde?
The InChIKey is ICRJRSDGDVZOSH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2)19-14(10-15(11-17)20-16)8-9-18-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde?
(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde has a molecular weight of 278.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 10660225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).