(E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol

C39H76O3Si3 — CID 138980514

About (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol

(E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol (PubChem CID 138980514) has the molecular formula C39H76O3Si3 and a molecular weight of 677.29 g/mol. Its IUPAC name is (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol.

Molecular Properties

• Compound Name: (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol
• PubChem CID: 138980514
• Molecular Formula: C39H76O3Si3
• Molecular Weight: 677.29 g/mol
• Exact Mass: 676.51
• IUPAC Name: (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol
• SMILES: CC#CC(O)CCC[C@H](C[C@H](C)/C=C/[C@H](C)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H76O3Si3/c1-20-22-35(40)23-21-24-36(41-43(16,17)38(10,11)12)29-33(8)25-26-34(9)37(42-44(18,19)39(13,14)15)27-28-45(30(2)3,31(4)5)32(6)7/h25-26,30-37,40H,21,23-24,29H2,1-19H3/b26-25+/t33-,34+,35?,36-,37+/m1/s1
• InChIKey: NERQGHNRZPJBQG-GARDQOKPSA-N
• XLogP: 11.76
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.29
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol?

The IUPAC name of (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol (CID 138980514) is (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol.

What is the SMILES notation for (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol?

The canonical SMILES for (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol is CC#CC(O)CCC[C@H](C[C@H](C)/C=C/[C@H](C)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol?

The InChIKey is NERQGHNRZPJBQG-GARDQOKPSA-N. The full InChI is InChI=1S/C39H76O3Si3/c1-20-22-35(40)23-21-24-36(41-43(16,17)38(10,11)12)29-33(8)25-26-34(9)37(42-44(18,19)39(13,14)15)27-28-45(30(2)3,31(4)5)32(6)7/h25-26,30-37,40H,21,23-24,29H2,1-19H3/b26-25+/t33-,34+,35?,36-,37+/m1/s1.

What are the key properties of (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol?

(E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol has a molecular weight of 677.29 g/mol, XLogP of 11.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8R,10S,13S,14R)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-16-tri(propan-2-yl)silylhexadec-11-en-2,15-diyn-4-ol is sourced from PubChem (CID 138980514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).