1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione

C31H36N2O6Si — CID 11049994

About 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione

1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione (PubChem CID 11049994) has the molecular formula C31H36N2O6Si and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
• PubChem CID: 11049994
• Molecular Formula: C31H36N2O6Si
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C31H36N2O6Si/c1-31(2,3)40(4,5)39-27-24(17-16-23-20-37-29(38-26(23)27)22-14-10-7-11-15-22)32-19-18-25(34)33(30(32)36)28(35)21-12-8-6-9-13-21/h6-19,23-24,26-27,29H,20H2,1-5H3/t23-,24-,26-,27-,29?/m1/s1
• InChIKey: LIOIIBUZDCTRII-GMBOMQRZSA-N
• XLogP: 4.93
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione (CID 11049994) is 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O.

What is the InChIKey of 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione?

The InChIKey is LIOIIBUZDCTRII-GMBOMQRZSA-N. The full InChI is InChI=1S/C31H36N2O6Si/c1-31(2,3)40(4,5)39-27-24(17-16-23-20-37-29(38-26(23)27)22-14-10-7-11-15-22)32-19-18-25(34)33(30(32)36)28(35)21-12-8-6-9-13-21/h6-19,23-24,26-27,29H,20H2,1-5H3/t23-,24-,26-,27-,29?/m1/s1.

What are the key properties of 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione?

1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione has a molecular weight of 560.72 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione is sourced from PubChem (CID 11049994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).