CID 59050476

C46H73O10Si3 — CID 59050476

About CID 59050476

CID 59050476 (PubChem CID 59050476) has the molecular formula C46H73O10Si3 and a molecular weight of 870.34 g/mol.

Molecular Properties

• Compound Name: CID 59050476
• PubChem CID: 59050476
• Molecular Formula: C46H73O10Si3
• Molecular Weight: 870.34 g/mol
• Exact Mass: 869.45
• IUPAC Name: —
• SMILES: C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[Si](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
• InChI: InChI=1S/C46H73O10Si3/c1-15-36-50-38-37-30(8)33(54-58(16-2,17-3)18-4)28-46(43(37,10)11,56-57(13)14)41(52-42(48)32-25-23-22-24-26-32)39-44(12,40(38)51-36)34(55-59(19-5,20-6)21-7)27-35-45(39,29-49-35)53-31(9)47/h15,22-26,33-36,38-41H,1,16-21,27-29H2,2-14H3/t33-,34-,35+,36?,38+,39-,40+,41-,44+,45-,46+/m0/s1
• InChIKey: YNOBIRCUNRKDDR-AFHLUZGDSA-N
• XLogP: 9.78
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.34
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 CID 59050476?

The IUPAC name of CID 59050476 (CID 59050476) is not available.

What is the SMILES notation for CID 59050476?

The canonical SMILES for CID 59050476 is C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[Si](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.

What is the InChIKey of CID 59050476?

The InChIKey is YNOBIRCUNRKDDR-AFHLUZGDSA-N. The full InChI is InChI=1S/C46H73O10Si3/c1-15-36-50-38-37-30(8)33(54-58(16-2,17-3)18-4)28-46(43(37,10)11,56-57(13)14)41(52-42(48)32-25-23-22-24-26-32)39-44(12,40(38)51-36)34(55-59(19-5,20-6)21-7)27-35-45(39,29-49-35)53-31(9)47/h15,22-26,33-36,38-41H,1,16-21,27-29H2,2-14H3/t33-,34-,35+,36?,38+,39-,40+,41-,44+,45-,46+/m0/s1.

What are the key properties of CID 59050476?

CID 59050476 has a molecular weight of 870.34 g/mol, XLogP of 9.78, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59050476 is sourced from PubChem (CID 59050476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).