(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde

C17H22O3 — CID 12003259

IUPAC(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
SMILESC=C[C@]1(CC)C[C@@](C=O)(CC)O[C@H](c2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-4-16(5-2)12-17(6-3,13-18)20-15(19-16)14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3/t15-,16+,17-/m1/s1
InChIKeyKWUJLRLXNPDEJE-IXDOHACOSA-N
MW274.36 g/mol
LogP3.80
Rot. Bonds5

About (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde

(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde (PubChem CID 12003259) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
PubChem CID12003259
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
SMILESC=C[C@]1(CC)C[C@@](C=O)(CC)O[C@H](c2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-4-16(5-2)12-17(6-3,13-18)20-15(19-16)14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3/t15-,16+,17-/m1/s1
InChIKeyKWUJLRLXNPDEJE-IXDOHACOSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
2-(Methoxymethoxy)-2-phenylacetaldehyde
CID 13662207
4,6-Dimethyl-2-phenyl-1,3-dioxane
CID 221656
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11128721
2,2-Dimethoxy-2-phenylacetaldehyde
CID 12567622
Benzyloxy-(2,2-dimethyl-[1,3]dioxolan-4-YL)-acetaldehyde
CID 496419
Propanal, 2-[(phenylmethoxy)methoxy]-, (2S)-
CID 10997886
(2R,3S)-2,3-bis(methoxymethoxy)-4-phenylmethoxybutanal
CID 11077368
(2R,4S,6R)-4-ethenyl-4,6-diethyl-2-phenyl-6-prop-1-ynyl-1,3-dioxane
CID 12003260
(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one
CID 12027847
(4R,6R)-4,6-dimethyl-2-phenyl-1,3-dioxane
CID 12245477

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde (CID 12003259) is (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde is C=C[C@]1(CC)C[C@@](C=O)(CC)O[C@H](c2ccccc2)O1.
What is the InChIKey of (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is KWUJLRLXNPDEJE-IXDOHACOSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-16(5-2)12-17(6-3,13-18)20-15(19-16)14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde?
(2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 274.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-6-ethenyl-4,6-diethyl-2-phenyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 12003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).