[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate

C42H42BrN3O7Si — CID 11520675

About [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate

[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate (PubChem CID 11520675) has the molecular formula C42H42BrN3O7Si and a molecular weight of 808.80 g/mol. Its IUPAC name is [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
• PubChem CID: 11520675
• Molecular Formula: C42H42BrN3O7Si
• Molecular Weight: 808.80 g/mol
• Exact Mass: 807.20
• IUPAC Name: [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@]2(c2cccc(Br)c2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C42H42BrN3O7Si/c1-28(47)51-37-34(27-50-54(41(2,3)4,32-19-10-6-11-20-32)33-21-12-7-13-22-33)53-42(30-17-14-18-31(43)25-30)26-36(52-38(37)42)46-24-23-35(45-40(46)49)44-39(48)29-15-8-5-9-16-29/h5-25,34,36-38H,26-27H2,1-4H3,(H,44,45,48,49)/t34-,36+,37-,38-,42+/m1/s1
• InChIKey: QUKJQIAVDIXLEZ-SSANWCDGSA-N
• XLogP: 6.35
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.80
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The IUPAC name of [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate (CID 11520675) is [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate.

What is the SMILES notation for [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The canonical SMILES for [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@]2(c2cccc(Br)c2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The InChIKey is QUKJQIAVDIXLEZ-SSANWCDGSA-N. The full InChI is InChI=1S/C42H42BrN3O7Si/c1-28(47)51-37-34(27-50-54(41(2,3)4,32-19-10-6-11-20-32)33-21-12-7-13-22-33)53-42(30-17-14-18-31(43)25-30)26-36(52-38(37)42)46-24-23-35(45-40(46)49)44-39(48)29-15-8-5-9-16-29/h5-25,34,36-38H,26-27H2,1-4H3,(H,44,45,48,49)/t34-,36+,37-,38-,42+/m1/s1.

What are the key properties of [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate has a molecular weight of 808.80 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 11520675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).