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

C27H33NO8S — CID 134958014

IUPACdiethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-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@]21OCc1ccccc1
InChIInChI=1S/C27H33NO8S/c1-4-33-24(29)26(25(30)34-5-2)27(36-19-20-13-8-6-9-14-20)22(17-12-18-35-27)23(28(26)37(3,31)32)21-15-10-7-11-16-21/h6-11,13-16,22-23H,4-5,12,17-19H2,1-3H3/t22-,23+,27+/m1/s1
InChIKeyBDSUOTMOHDRKHF-KHVXQDHOSA-N
MW531.63 g/mol
LogP3.21
Rot. Bonds9

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

diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958014) has the molecular formula C27H33NO8S and a molecular weight of 531.63 g/mol. Its IUPAC name is diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958014
Molecular FormulaC27H33NO8S
Molecular Weight531.63 g/mol
Exact Mass531.19
IUPAC Namediethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-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@]21OCc1ccccc1
InChIInChI=1S/C27H33NO8S/c1-4-33-24(29)26(25(30)34-5-2)27(36-19-20-13-8-6-9-14-20)22(17-12-18-35-27)23(28(26)37(3,31)32)21-15-10-7-11-16-21/h6-11,13-16,22-23H,4-5,12,17-19H2,1-3H3/t22-,23+,27+/m1/s1
InChIKeyBDSUOTMOHDRKHF-KHVXQDHOSA-N
XLogP3.21
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522762
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,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958008
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-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958010
dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958012
diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 134958013
diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate
CID 134958017

Frequently Asked Questions

What is the IUPAC name of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of 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) is diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-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@]21OCc1ccccc1.
What is the InChIKey of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is BDSUOTMOHDRKHF-KHVXQDHOSA-N. The full InChI is InChI=1S/C27H33NO8S/c1-4-33-24(29)26(25(30)34-5-2)27(36-19-20-13-8-6-9-14-20)22(17-12-18-35-27)23(28(26)37(3,31)32)21-15-10-7-11-16-21/h6-11,13-16,22-23H,4-5,12,17-19H2,1-3H3/t22-,23+,27+/m1/s1.
What are the key properties of diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 531.63 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).