tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

C29H53N3O7Si2 — CID 170851341

IUPACtert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCCOC(=O)CNC=C(C#N)[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H53N3O7Si2/c1-13-35-27(33)17-31-16-23(15-30)24-14-26-25(32(24)28(34)37-29(10,11)12)18-36-40(19(2)3,20(4)5)39-41(38-26,21(6)7)22(8)9/h16,19-22,24-26,31H,13-14,17-18H2,1-12H3/t24-,25-,26+/m1/s1
InChIKeyYNPMTKFNGKVRMO-CYXNTTPDSA-N
MW611.93 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (PubChem CID 170851341) has the molecular formula C29H53N3O7Si2 and a molecular weight of 611.93 g/mol. Its IUPAC name is tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
PubChem CID170851341
Molecular FormulaC29H53N3O7Si2
Molecular Weight611.93 g/mol
Exact Mass611.34
IUPAC Nametert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCCOC(=O)CNC=C(C#N)[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H53N3O7Si2/c1-13-35-27(33)17-31-16-23(15-30)24-14-26-25(32(24)28(34)37-29(10,11)12)18-36-40(19(2)3,20(4)5)39-41(38-26,21(6)7)22(8)9/h16,19-22,24-26,31H,13-14,17-18H2,1-12H3/t24-,25-,26+/m1/s1
InChIKeyYNPMTKFNGKVRMO-CYXNTTPDSA-N
XLogP5.88
TPSA119.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.93
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (CID 170851341) is tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is CCOC(=O)CNC=C(C#N)[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The InChIKey is YNPMTKFNGKVRMO-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H53N3O7Si2/c1-13-35-27(33)17-31-16-23(15-30)24-14-26-25(32(24)28(34)37-29(10,11)12)18-36-40(19(2)3,20(4)5)39-41(38-26,21(6)7)22(8)9/h16,19-22,24-26,31H,13-14,17-18H2,1-12H3/t24-,25-,26+/m1/s1.
What are the key properties of tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate has a molecular weight of 611.93 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is sourced from PubChem (CID 170851341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).