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

C42H47NO10S — CID 134958009

IUPACdiethyl (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
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C42H47NO10S/c1-4-49-40(44)42(41(45)50-5-2)39-35(36(43(42)54(3,46)47)33-24-16-9-17-25-33)38(52-28-32-22-14-8-15-23-32)37(51-27-31-20-12-7-13-21-31)34(53-39)29-48-26-30-18-10-6-11-19-30/h6-25,34-39H,4-5,26-29H2,1-3H3/t34-,35-,36-,37+,38-,39-/m1/s1
InChIKeyRAYJNAURRZHMNT-LBRCBTLPSA-N
MW757.90 g/mol
LogP5.64
Rot. Bonds16

About 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

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 (PubChem CID 134958009) has the molecular formula C42H47NO10S and a molecular weight of 757.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (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
PubChem CID134958009
Molecular FormulaC42H47NO10S
Molecular Weight757.90 g/mol
Exact Mass757.29
IUPAC Namediethyl (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
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C42H47NO10S/c1-4-49-40(44)42(41(45)50-5-2)39-35(36(43(42)54(3,46)47)33-24-16-9-17-25-33)38(52-28-32-22-14-8-15-23-32)37(51-27-31-20-12-7-13-21-31)34(53-39)29-48-26-30-18-10-6-11-19-30/h6-25,34-39H,4-5,26-29H2,1-3H3/t34-,35-,36-,37+,38-,39-/m1/s1
InChIKeyRAYJNAURRZHMNT-LBRCBTLPSA-N
XLogP5.64
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (3S,4R,6R,7S,10S)-10-acetyloxy-8-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 134865066
methyl (1S,3R,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865067
methyl (1S,3S,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865150
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
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
diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate
CID 134958017
ethyl (6S,7R,7aR)-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-3-carboxylate
CID 135018694
methyl (1S,5S,8S,9S)-2-benzyl-3-(iodomethyl)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 59531305
methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 59531316
methyl (1S,3R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 68326484
methyl (1S,3S)-2-benzyl-3-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 68326485
methyl (1S,3R)-2-benzyl-3-(iodomethyl)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 68326685

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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958009) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1(C(=O)OCC)[C@@H]2O[C@H](COCc3ccccc3)[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-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is RAYJNAURRZHMNT-LBRCBTLPSA-N. The full InChI is InChI=1S/C42H47NO10S/c1-4-49-40(44)42(41(45)50-5-2)39-35(36(43(42)54(3,46)47)33-24-16-9-17-25-33)38(52-28-32-22-14-8-15-23-32)37(51-27-31-20-12-7-13-21-31)34(53-39)29-48-26-30-18-10-6-11-19-30/h6-25,34-39H,4-5,26-29H2,1-3H3/t34-,35-,36-,37+,38-,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 757.90 g/mol, XLogP of 5.64, 16 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-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).