2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide

C36H49N3O9Si2 — CID 171044411

IUPAC2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide
SMILESC#CCN(CC#C)C(=O)CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C36H49N3O9Si2/c1-11-19-37(20-12-2)31(41)23-44-33-32-29(22-45-49(24(3)4,25(5)6)48-50(47-32,26(7)8)27(9)10)46-35(33)38-21-18-30(40)39(36(38)43)34(42)28-16-14-13-15-17-28/h1-2,13-18,21,24-27,29,32-33,35H,19-20,22-23H2,3-10H3/t29-,32-,33-,35-/m1/s1
InChIKeyVGLAOBVWCVJQRH-RWGWTQFJSA-N
MW723.97 g/mol
LogP4.03
Rot. Bonds11

About 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide

2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide (PubChem CID 171044411) has the molecular formula C36H49N3O9Si2 and a molecular weight of 723.97 g/mol. Its IUPAC name is 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide.

Molecular Properties

Compound Name2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide
PubChem CID171044411
Molecular FormulaC36H49N3O9Si2
Molecular Weight723.97 g/mol
Exact Mass723.30
IUPAC Name2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide
SMILESC#CCN(CC#C)C(=O)CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C36H49N3O9Si2/c1-11-19-37(20-12-2)31(41)23-44-33-32-29(22-45-49(24(3)4,25(5)6)48-50(47-32,26(7)8)27(9)10)46-35(33)38-21-18-30(40)39(36(38)43)34(42)28-16-14-13-15-17-28/h1-2,13-18,21,24-27,29,32-33,35H,19-20,22-23H2,3-10H3/t29-,32-,33-,35-/m1/s1
InChIKeyVGLAOBVWCVJQRH-RWGWTQFJSA-N
XLogP4.03
TPSA127.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.97
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide?
The IUPAC name of 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide (CID 171044411) is 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide.
What is the SMILES notation for 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide?
The canonical SMILES for 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide is C#CCN(CC#C)C(=O)CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide?
The InChIKey is VGLAOBVWCVJQRH-RWGWTQFJSA-N. The full InChI is InChI=1S/C36H49N3O9Si2/c1-11-19-37(20-12-2)31(41)23-44-33-32-29(22-45-49(24(3)4,25(5)6)48-50(47-32,26(7)8)27(9)10)46-35(33)38-21-18-30(40)39(36(38)43)34(42)28-16-14-13-15-17-28/h1-2,13-18,21,24-27,29,32-33,35H,19-20,22-23H2,3-10H3/t29-,32-,33-,35-/m1/s1.
What are the key properties of 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide?
2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide has a molecular weight of 723.97 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide is sourced from PubChem (CID 171044411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).