(1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol

C44H70O8Si3 — CID 10557354

About (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol

(1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol (PubChem CID 10557354) has the molecular formula C44H70O8Si3 and a molecular weight of 811.29 g/mol. Its IUPAC name is (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol.

Molecular Properties

• Compound Name: (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol
• PubChem CID: 10557354
• Molecular Formula: C44H70O8Si3
• Molecular Weight: 811.29 g/mol
• Exact Mass: 810.44
• IUPAC Name: (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol
• SMILES: CC[Si](CC)(CC)O[C@@H]1CC#C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C#CC[C@@H](O)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1OCOCC[Si](C)(C)C
• InChI: InChI=1S/C44H70O8Si3/c1-10-55(11-2,12-3)52-42-28-20-27-41(49-34-38-23-17-14-18-24-38)40(48-33-37-21-15-13-16-22-37)26-19-25-39(45)43(50-35-46-29-31-53(4,5)6)44(42)51-36-47-30-32-54(7,8)9/h13-18,21-24,39-45H,10-12,25,28-36H2,1-9H3/t39-,40+,41+,42-,43-,44-/m1/s1
• InChIKey: NMLFUAORIMDMBP-MXOMBLRVSA-N
• XLogP: 9.10
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.29
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol?

The IUPAC name of (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol (CID 10557354) is (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol.

What is the SMILES notation for (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol?

The canonical SMILES for (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol is CC[Si](CC)(CC)O[C@@H]1CC#C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C#CC[C@@H](O)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1OCOCC[Si](C)(C)C.

What is the InChIKey of (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol?

The InChIKey is NMLFUAORIMDMBP-MXOMBLRVSA-N. The full InChI is InChI=1S/C44H70O8Si3/c1-10-55(11-2,12-3)52-42-28-20-27-41(49-34-38-23-17-14-18-24-38)40(48-33-37-21-15-13-16-22-37)26-19-25-39(45)43(50-35-46-29-31-53(4,5)6)44(42)51-36-47-30-32-54(7,8)9/h13-18,21-24,39-45H,10-12,25,28-36H2,1-9H3/t39-,40+,41+,42-,43-,44-/m1/s1.

What are the key properties of (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol?

(1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol has a molecular weight of 811.29 g/mol, XLogP of 9.10, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol is sourced from PubChem (CID 10557354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).