(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one

C31H76O3Si8 — CID 139117668

About (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one

(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one (PubChem CID 139117668) has the molecular formula C31H76O3Si8 and a molecular weight of 721.63 g/mol. Its IUPAC name is (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one
• PubChem CID: 139117668
• Molecular Formula: C31H76O3Si8
• Molecular Weight: 721.63 g/mol
• Exact Mass: 720.39
• IUPAC Name: (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one
• SMILES: CC(C)(C)[C@H](C[C@@H](O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[C@H]1CCCCC1=O)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
• InChI: InChI=1S/C31H76O3Si8/c1-31(2,3)30(34-42(38(13,14)15,39(16,17)18)40(19,20)21)26-29(27-24-22-23-25-28(27)32)33-41(35(4,5)6,36(7,8)9)37(10,11)12/h27,29-30H,22-26H2,1-21H3/t27-,29+,30-/m0/s1
• InChIKey: SYEGELIMZUJPIW-SHSRKSKBSA-N
• XLogP: 10.34
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.63
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one?

The IUPAC name of (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one (CID 139117668) is (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one.

What is the SMILES notation for (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one?

The canonical SMILES for (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one is CC(C)(C)[C@H](C[C@@H](O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[C@H]1CCCCC1=O)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.

What is the InChIKey of (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one?

The InChIKey is SYEGELIMZUJPIW-SHSRKSKBSA-N. The full InChI is InChI=1S/C31H76O3Si8/c1-31(2,3)30(34-42(38(13,14)15,39(16,17)18)40(19,20)21)26-29(27-24-22-23-25-28(27)32)33-41(35(4,5)6,36(7,8)9)37(10,11)12/h27,29-30H,22-26H2,1-21H3/t27-,29+,30-/m0/s1.

What are the key properties of (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one?

(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one has a molecular weight of 721.63 g/mol, XLogP of 10.34, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one is sourced from PubChem (CID 139117668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).