diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

C44H61NO10SSi — CID 134957792

IUPACdiethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C44H61NO10SSi/c1-10-50-42(46)44(43(47)51-11-2)41-37(38(45(44)56(9,48)49)35-25-19-14-20-26-35)40(53-28-34-23-17-13-18-24-34)39(52-27-33-21-15-12-16-22-33)36(55-41)29-54-57(30(3)4,31(5)6)32(7)8/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t36-,37-,38-,39+,40-,41-/m1/s1
InChIKeyFFCHQJIUKQCDKE-FVGARMQASA-N
MW824.12 g/mol
LogP7.61
Rot. Bonds18

About diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134957792) has the molecular formula C44H61NO10SSi and a molecular weight of 824.12 g/mol. Its IUPAC name is diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134957792
Molecular FormulaC44H61NO10SSi
Molecular Weight824.12 g/mol
Exact Mass823.38
IUPAC Namediethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C44H61NO10SSi/c1-10-50-42(46)44(43(47)51-11-2)41-37(38(45(44)56(9,48)49)35-25-19-14-20-26-35)40(53-28-34-23-17-13-18-24-34)39(52-27-33-21-15-12-16-22-33)36(55-41)29-54-57(30(3)4,31(5)6)32(7)8/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t36-,37-,38-,39+,40-,41-/m1/s1
InChIKeyFFCHQJIUKQCDKE-FVGARMQASA-N
XLogP7.61
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.12
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate with MolForge

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Related Compounds

diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958009
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958014

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134957792) is diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is FFCHQJIUKQCDKE-FVGARMQASA-N. The full InChI is InChI=1S/C44H61NO10SSi/c1-10-50-42(46)44(43(47)51-11-2)41-37(38(45(44)56(9,48)49)35-25-19-14-20-26-35)40(53-28-34-23-17-13-18-24-34)39(52-27-33-21-15-12-16-22-33)36(55-41)29-54-57(30(3)4,31(5)6)32(7)8/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t36-,37-,38-,39+,40-,41-/m1/s1.
What are the key properties of diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 824.12 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-[tri(propan-2-yl)silyloxymethyl]-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134957792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).