2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde

C21H22O5S — CID 42599170

IUPAC2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCc1ccc([S@@](=O)/C=C/O[C@@H]2COC(c3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C21H22O5S/c1-16-7-9-18(10-8-16)27(23)14-13-24-20-15-25-21(26-19(20)11-12-22)17-5-3-2-4-6-17/h2-10,12-14,19-21H,11,15H2,1H3/b14-13+/t19-,20+,21?,27-/m0/s1
InChIKeyANOOZWRTYVIKSA-OYLRFGBZSA-N
MW386.47 g/mol
LogP3.66
Rot. Bonds7

About 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 42599170) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID42599170
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCc1ccc([S@@](=O)/C=C/O[C@@H]2COC(c3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C21H22O5S/c1-16-7-9-18(10-8-16)27(23)14-13-24-20-15-25-21(26-19(20)11-12-22)17-5-3-2-4-6-17/h2-10,12-14,19-21H,11,15H2,1H3/b14-13+/t19-,20+,21?,27-/m0/s1
InChIKeyANOOZWRTYVIKSA-OYLRFGBZSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4aR,6S,7R,8aS)-7-[(E)-2-(benzenesulfonyl)ethenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 102148615
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
(2R,4R,6R)-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
CID 134936921
6-Ethoxy-5-methyl-2-(phenylmethoxymethyl)-3-phenylsulfanyl-2,3-dihydropyran-4-one
CID 57260453
2-(4-Methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 121382429
1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
CID 10816670
(4R,6R)-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-(phenylmethoxymethyl)-1,3-dioxane
CID 10937975
(2S,4S,6R)-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-6-propan-2-yl-1,3-dioxane
CID 11406199
(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14102438
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743144
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743145
(3S)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-4-phenylmethoxybutanal
CID 17748177

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde (CID 42599170) is 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde is Cc1ccc([S@@](=O)/C=C/O[C@@H]2COC(c3ccccc3)O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is ANOOZWRTYVIKSA-OYLRFGBZSA-N. The full InChI is InChI=1S/C21H22O5S/c1-16-7-9-18(10-8-16)27(23)14-13-24-20-15-25-21(26-19(20)11-12-22)17-5-3-2-4-6-17/h2-10,12-14,19-21H,11,15H2,1H3/b14-13+/t19-,20+,21?,27-/m0/s1.
What are the key properties of 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 386.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 42599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).