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

C23H24O7S — CID 102148615

IUPAC2-[(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
SMILESO=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O7S/c24-12-11-19-20(27-13-14-31(25,26)18-9-5-2-6-10-18)15-21-22(29-19)16-28-23(30-21)17-7-3-1-4-8-17/h1-10,12-14,19-23H,11,15-16H2/b14-13+/t19-,20+,21-,22+,23+/m0/s1
InChIKeyVKCQJPIHRKYQAM-JILQDHGGSA-N
MW444.51 g/mol
LogP3.18
Rot. Bonds7

About 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

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 (PubChem CID 102148615) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID102148615
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Name2-[(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
SMILESO=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O7S/c24-12-11-19-20(27-13-14-31(25,26)18-9-5-2-6-10-18)15-21-22(29-19)16-28-23(30-21)17-7-3-1-4-8-17/h1-10,12-14,19-23H,11,15-16H2/b14-13+/t19-,20+,21-,22+,23+/m0/s1
InChIKeyVKCQJPIHRKYQAM-JILQDHGGSA-N
XLogP3.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 2-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]propanedioate
CID 11214563
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-alpha-D-mannopyranosyl sulfoxide
CID 57339399
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-beta-D-glucopyranosyl sulfoxide
CID 57339400
(4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134879036
(6S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162402095
[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate
CID 164685099
[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 130187915
[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 10624720
[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 10814723
[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11812788
2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 25197744
2-[(4S,5R)-5-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 42599170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VKCQJPIHRKYQAM-JILQDHGGSA-N. The full InChI is InChI=1S/C23H24O7S/c24-12-11-19-20(27-13-14-31(25,26)18-9-5-2-6-10-18)15-21-22(29-19)16-28-23(30-21)17-7-3-1-4-8-17/h1-10,12-14,19-23H,11,15-16H2/b14-13+/t19-,20+,21-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102148615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).