(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one

C24H40O5Si — CID 91538996

About (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one

(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one (PubChem CID 91538996) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one.

Molecular Properties

• Compound Name: (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
• PubChem CID: 91538996
• Molecular Formula: C24H40O5Si
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.26
• IUPAC Name: (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
• SMILES: CC1C#CC(=O)O[C@@H](C)CC=C[C@H]2OC(C)(C)O[C@H]2CCC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H40O5Si/c1-17-13-16-22(25)26-18(2)11-10-12-20-21(28-24(6,7)27-20)15-14-19(17)29-30(8,9)23(3,4)5/h10,12,17-21H,11,14-15H2,1-9H3/t17?,18-,19?,20+,21-/m0/s1
• InChIKey: NEZHRKKHMLGLGD-QAZZVPAXSA-N
• XLogP: 5.21
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?

The IUPAC name of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one (CID 91538996) is (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one.

What is the SMILES notation for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?

The canonical SMILES for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one is CC1C#CC(=O)O[C@@H](C)CC=C[C@H]2OC(C)(C)O[C@H]2CCC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?

The InChIKey is NEZHRKKHMLGLGD-QAZZVPAXSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-17-13-16-22(25)26-18(2)11-10-12-20-21(28-24(6,7)27-20)15-14-19(17)29-30(8,9)23(3,4)5/h10,12,17-21H,11,14-15H2,1-9H3/t17?,18-,19?,20+,21-/m0/s1.

What are the key properties of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?

(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one has a molecular weight of 436.67 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one is sourced from PubChem (CID 91538996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).