(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol

C22H46O3Si2 — CID 10597914

About (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol

(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol (PubChem CID 10597914) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
• PubChem CID: 10597914
• Molecular Formula: C22H46O3Si2
• Molecular Weight: 414.78 g/mol
• Exact Mass: 414.30
• IUPAC Name: (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
• SMILES: CC(/C=C/[C@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C22H46O3Si2/c1-17-15-19(25-27(11,12)20(3,4)5)16-21(6,7)22(17,23)14-13-18(2)24-26(8,9)10/h13-14,17-19,23H,15-16H2,1-12H3/b14-13+/t17-,18?,19+,22+/m1/s1
• InChIKey: HUWBQEJIBLIEQN-QMOCACCNSA-N
• XLogP: 6.36
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.78
LogP ≤ 5	6.36
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol?

The IUPAC name of (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol (CID 10597914) is (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol.

What is the SMILES notation for (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol?

The canonical SMILES for (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol is CC(/C=C/[C@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C.

What is the InChIKey of (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol?

The InChIKey is HUWBQEJIBLIEQN-QMOCACCNSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-17-15-19(25-27(11,12)20(3,4)5)16-21(6,7)22(17,23)14-13-18(2)24-26(8,9)10/h13-14,17-19,23H,15-16H2,1-12H3/b14-13+/t17-,18?,19+,22+/m1/s1.

What are the key properties of (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol?

(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol has a molecular weight of 414.78 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol is sourced from PubChem (CID 10597914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).