(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane

C26H28O3S — CID 46218358

IUPAC(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
SMILESC[C@H]1[C@H](CS(=O)c2ccccc2)O[C@H](c2ccccc2)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C26H28O3S/c1-20-24(18-17-21-11-5-2-6-12-21)28-26(22-13-7-3-8-14-22)29-25(20)19-30(27)23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-,30?/m1/s1
InChIKeySGECGZJDOSVFQG-CVHYXAJFSA-N
MW420.57 g/mol
LogP5.55
Rot. Bonds7

About (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane

(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane (PubChem CID 46218358) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane.

Molecular Properties

Compound Name(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
PubChem CID46218358
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Name(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
SMILESC[C@H]1[C@H](CS(=O)c2ccccc2)O[C@H](c2ccccc2)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C26H28O3S/c1-20-24(18-17-21-11-5-2-6-12-21)28-26(22-13-7-3-8-14-22)29-25(20)19-30(27)23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-,30?/m1/s1
InChIKeySGECGZJDOSVFQG-CVHYXAJFSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane with MolForge

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 164675242
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
2-[4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
CID 89393947
(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 144757714
(4-Tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 155623560
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
1-Methyl-4-(2-phenyl-2-phenylmethoxyethyl)sulfanylbenzene
CID 10616738
(2R,4aR,6S,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 11794640
(4S,5R,6R)-5-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-6-phenyl-1,3-dioxane
CID 12132740

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane?
The IUPAC name of (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane (CID 46218358) is (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane.
What is the SMILES notation for (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane?
The canonical SMILES for (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane is C[C@H]1[C@H](CS(=O)c2ccccc2)O[C@H](c2ccccc2)O[C@@H]1CCc1ccccc1.
What is the InChIKey of (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane?
The InChIKey is SGECGZJDOSVFQG-CVHYXAJFSA-N. The full InChI is InChI=1S/C26H28O3S/c1-20-24(18-17-21-11-5-2-6-12-21)28-26(22-13-7-3-8-14-22)29-25(20)19-30(27)23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-,30?/m1/s1.
What are the key properties of (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane?
(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane has a molecular weight of 420.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane is sourced from PubChem (CID 46218358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).