(1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol

C39H68O4Si3 — CID 134885114

About (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol

(1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol (PubChem CID 134885114) has the molecular formula C39H68O4Si3 and a molecular weight of 685.23 g/mol. Its IUPAC name is (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol.

Molecular Properties

• Compound Name: (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol
• PubChem CID: 134885114
• Molecular Formula: C39H68O4Si3
• Molecular Weight: 685.23 g/mol
• Exact Mass: 684.44
• IUPAC Name: (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol
• SMILES: CC(C)[Si](OC1C#CC#C[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H68O4Si3/c1-27(2)44(28(3)4,29(5)6)41-37-24-21-22-26-39(43-46(33(13)14,34(15)16)35(17)18)38(25-20-19-23-36(37)40)42-45(30(7)8,31(9)10)32(11)12/h27-40H,1-18H3/t36-,37-,38?,39-/m0/s1
• InChIKey: NLUFSSYRQLZEOI-OTYXYDMBSA-N
• XLogP: 10.06
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.23
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol?

The IUPAC name of (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol (CID 134885114) is (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol.

What is the SMILES notation for (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol?

The canonical SMILES for (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol is CC(C)[Si](OC1C#CC#C[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol?

The InChIKey is NLUFSSYRQLZEOI-OTYXYDMBSA-N. The full InChI is InChI=1S/C39H68O4Si3/c1-27(2)44(28(3)4,29(5)6)41-37-24-21-22-26-39(43-46(33(13)14,34(15)16)35(17)18)38(25-20-19-23-36(37)40)42-45(30(7)8,31(9)10)32(11)12/h27-40H,1-18H3/t36-,37-,38?,39-/m0/s1.

What are the key properties of (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol?

(1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol has a molecular weight of 685.23 g/mol, XLogP of 10.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,4,8,10-tetrayn-1-ol is sourced from PubChem (CID 134885114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).