ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate

C35H65BO6Si2 — CID 177498678

About ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate

ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate (PubChem CID 177498678) has the molecular formula C35H65BO6Si2 and a molecular weight of 648.88 g/mol. Its IUPAC name is ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
• PubChem CID: 177498678
• Molecular Formula: C35H65BO6Si2
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.44
• IUPAC Name: ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
• SMILES: CCOC(=O)/C=C/C(C)=C/C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C\C=C\B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC
• InChI: InChI=1S/C35H65BO6Si2/c1-14-38-33(37)27-25-29(8)24-26-32(40-44(18-5,19-6)20-7)30(9)31(39-43(15-2,16-3)17-4)23-21-22-28-36-41-34(10,11)35(12,13)42-36/h21-25,27-28,30-32H,14-20,26H2,1-13H3/b23-21-,27-25+,28-22+,29-24+/t30-,31+,32+/m0/s1
• InChIKey: XGNSDXGLTNIOJR-GNPGDHLZSA-N
• XLogP: 9.60
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?

The IUPAC name of ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate (CID 177498678) is ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate.

What is the SMILES notation for ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?

The canonical SMILES for ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate is CCOC(=O)/C=C/C(C)=C/C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C\C=C\B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC.

What is the InChIKey of ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?

The InChIKey is XGNSDXGLTNIOJR-GNPGDHLZSA-N. The full InChI is InChI=1S/C35H65BO6Si2/c1-14-38-33(37)27-25-29(8)24-26-32(40-44(18-5,19-6)20-7)30(9)31(39-43(15-2,16-3)17-4)23-21-22-28-36-41-34(10,11)35(12,13)42-36/h21-25,27-28,30-32H,14-20,26H2,1-13H3/b23-21-,27-25+,28-22+,29-24+/t30-,31+,32+/m0/s1.

What are the key properties of ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate?

ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate has a molecular weight of 648.88 g/mol, XLogP of 9.60, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate is sourced from PubChem (CID 177498678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).