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

C25H28O10S — CID 11214563

IUPACdimethyl 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
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28O10S/c1-30-22(26)19(23(27)31-2)18-21(36(28,29)16-12-8-5-9-13-16)20-17(34-25(18)32-3)14-33-24(35-20)15-10-6-4-7-11-15/h4-13,17-21,24-25H,14H2,1-3H3/t17-,18-,20-,21-,24-,25-/m1/s1
InChIKeyVAIXFSPSOCBETB-UDLQGNBSSA-N
MW520.56 g/mol
LogP1.89
Rot. Bonds7

About 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

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 (PubChem CID 11214563) has the molecular formula C25H28O10S and a molecular weight of 520.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID11214563
Molecular FormulaC25H28O10S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Namedimethyl 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
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28O10S/c1-30-22(26)19(23(27)31-2)18-21(36(28,29)16-12-8-5-9-13-16)20-17(34-25(18)32-3)14-33-24(35-20)15-10-6-4-7-11-15/h4-13,17-21,24-25H,14H2,1-3H3/t17-,18-,20-,21-,24-,25-/m1/s1
InChIKeyVAIXFSPSOCBETB-UDLQGNBSSA-N
XLogP1.89
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(6S,7S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 90126007
[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118404253
[(6S,8S)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118679942
dimethyl 2-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743143
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
Dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
CID 134842749
[(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
(1S,2R,7S)-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 71167550
[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118404254
[(6S,8R)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118679946
[(6S,7S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 121260847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VAIXFSPSOCBETB-UDLQGNBSSA-N. The full InChI is InChI=1S/C25H28O10S/c1-30-22(26)19(23(27)31-2)18-21(36(28,29)16-12-8-5-9-13-16)20-17(34-25(18)32-3)14-33-24(35-20)15-10-6-4-7-11-15/h4-13,17-21,24-25H,14H2,1-3H3/t17-,18-,20-,21-,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11214563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).