N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide

C20H30F3N3O8SSi — CID 70005894

IUPACN-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](N(C(=O)CS(=O)(=O)C(F)(F)F)c3ccnc(=O)[nH]3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C20H30F3N3O8SSi/c1-18(2,3)36(19(4,5)6)32-9-11-15(34-36)14(28)16(33-11)26(12-7-8-24-17(29)25-12)13(27)10-35(30,31)20(21,22)23/h7-8,11,14-16,28H,9-10H2,1-6H3,(H,24,25,29)/t11-,14+,15-,16-/m1/s1
InChIKeyJNQWILBUBYIVNP-MSQAHXEGSA-N
MW557.62 g/mol
LogP1.58
Rot. Bonds4

About N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide

N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide (PubChem CID 70005894) has the molecular formula C20H30F3N3O8SSi and a molecular weight of 557.62 g/mol. Its IUPAC name is N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide
PubChem CID70005894
Molecular FormulaC20H30F3N3O8SSi
Molecular Weight557.62 g/mol
Exact Mass557.15
IUPAC NameN-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](N(C(=O)CS(=O)(=O)C(F)(F)F)c3ccnc(=O)[nH]3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C20H30F3N3O8SSi/c1-18(2,3)36(19(4,5)6)32-9-11-15(34-36)14(28)16(33-11)26(12-7-8-24-17(29)25-12)13(27)10-35(30,31)20(21,22)23/h7-8,11,14-16,28H,9-10H2,1-6H3,(H,24,25,29)/t11-,14+,15-,16-/m1/s1
InChIKeyJNQWILBUBYIVNP-MSQAHXEGSA-N
XLogP1.58
TPSA148.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide (CID 70005894) is N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](N(C(=O)CS(=O)(=O)C(F)(F)F)c3ccnc(=O)[nH]3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide?
The InChIKey is JNQWILBUBYIVNP-MSQAHXEGSA-N. The full InChI is InChI=1S/C20H30F3N3O8SSi/c1-18(2,3)36(19(4,5)6)32-9-11-15(34-36)14(28)16(33-11)26(12-7-8-24-17(29)25-12)13(27)10-35(30,31)20(21,22)23/h7-8,11,14-16,28H,9-10H2,1-6H3,(H,24,25,29)/t11-,14+,15-,16-/m1/s1.
What are the key properties of N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide?
N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide has a molecular weight of 557.62 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7S,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N-(2-oxo-1H-pyrimidin-6-yl)-2-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 70005894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).