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

C29H47NO8SSi — CID 134958015

IUPACdiethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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@]21CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47NO8SSi/c1-9-35-25(31)29(26(32)36-10-2)28(19-15-21-38-40(7,8)27(3,4)5)23(18-14-20-37-28)24(30(29)39(6,33)34)22-16-12-11-13-17-22/h11-13,16-17,23-24H,9-10,14-15,18-21H2,1-8H3/t23-,24+,28-/m1/s1
InChIKeyUYKPKVXEIYDJPO-FMGHJNRGSA-N
MW597.85 g/mol
LogP4.84
Rot. Bonds11

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

diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958015) has the molecular formula C29H47NO8SSi and a molecular weight of 597.85 g/mol. Its IUPAC name is diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958015
Molecular FormulaC29H47NO8SSi
Molecular Weight597.85 g/mol
Exact Mass597.28
IUPAC Namediethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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@]21CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47NO8SSi/c1-9-35-25(31)29(26(32)36-10-2)28(19-15-21-38-40(7,8)27(3,4)5)23(18-14-20-37-28)24(30(29)39(6,33)34)22-16-12-11-13-17-22/h11-13,16-17,23-24H,9-10,14-15,18-21H2,1-8H3/t23-,24+,28-/m1/s1
InChIKeyUYKPKVXEIYDJPO-FMGHJNRGSA-N
XLogP4.84
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958015) is diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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@]21CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is UYKPKVXEIYDJPO-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H47NO8SSi/c1-9-35-25(31)29(26(32)36-10-2)28(19-15-21-38-40(7,8)27(3,4)5)23(18-14-20-37-28)24(30(29)39(6,33)34)22-16-12-11-13-17-22/h11-13,16-17,23-24H,9-10,14-15,18-21H2,1-8H3/t23-,24+,28-/m1/s1.
What are the key properties of diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 597.85 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5R,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).