diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate

C24H35NO7S — CID 134958008

IUPACdiethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)[C@H]2CCCO[C@]21CC(C)C
InChIInChI=1S/C24H35NO7S/c1-6-30-21(26)24(22(27)31-7-2)23(16-17(3)4)19(14-11-15-32-23)20(25(24)33(5,28)29)18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,6-7,11,14-16H2,1-5H3/t19-,20+,23-/m1/s1
InChIKeyYUBWIQSQCJJLOR-ZRCGQRJVSA-N
MW481.61 g/mol
LogP3.08
Rot. Bonds8

About diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate

diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958008) has the molecular formula C24H35NO7S and a molecular weight of 481.61 g/mol. Its IUPAC name is diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958008
Molecular FormulaC24H35NO7S
Molecular Weight481.61 g/mol
Exact Mass481.21
IUPAC Namediethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)[C@H]2CCCO[C@]21CC(C)C
InChIInChI=1S/C24H35NO7S/c1-6-30-21(26)24(22(27)31-7-2)23(16-17(3)4)19(14-11-15-32-23)20(25(24)33(5,28)29)18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,6-7,11,14-16H2,1-5H3/t19-,20+,23-/m1/s1
InChIKeyYUBWIQSQCJJLOR-ZRCGQRJVSA-N
XLogP3.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.08
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,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958008) is diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)[C@H]2CCCO[C@]21CC(C)C.
What is the InChIKey of diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is YUBWIQSQCJJLOR-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H35NO7S/c1-6-30-21(26)24(22(27)31-7-2)23(16-17(3)4)19(14-11-15-32-23)20(25(24)33(5,28)29)18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,6-7,11,14-16H2,1-5H3/t19-,20+,23-/m1/s1.
What are the key properties of diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 481.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).