diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

C20H27NO7S — CID 134958010

IUPACdiethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C20H27NO7S/c1-4-26-18(22)20(19(23)27-5-2)17-15(12-9-13-28-17)16(21(20)29(3,24)25)14-10-7-6-8-11-14/h6-8,10-11,15-17H,4-5,9,12-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyQPFHJTBGRPJYLK-IKGGRYGDSA-N
MW425.50 g/mol
LogP1.66
Rot. Bonds6

About diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958010) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958010
Molecular FormulaC20H27NO7S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Namediethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C20H27NO7S/c1-4-26-18(22)20(19(23)27-5-2)17-15(12-9-13-28-17)16(21(20)29(3,24)25)14-10-7-6-8-11-14/h6-8,10-11,15-17H,4-5,9,12-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyQPFHJTBGRPJYLK-IKGGRYGDSA-N
XLogP1.66
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958010) is diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is QPFHJTBGRPJYLK-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-4-26-18(22)20(19(23)27-5-2)17-15(12-9-13-28-17)16(21(20)29(3,24)25)14-10-7-6-8-11-14/h6-8,10-11,15-17H,4-5,9,12-13H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 425.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).