2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol

C41H50O3Si2 — CID 56989707

About 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol

2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol (PubChem CID 56989707) has the molecular formula C41H50O3Si2 and a molecular weight of 647.02 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol.

Molecular Properties

• Compound Name: 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
• PubChem CID: 56989707
• Molecular Formula: C41H50O3Si2
• Molecular Weight: 647.02 g/mol
• Exact Mass: 646.33
• IUPAC Name: 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
• SMILES: C=C1C(=CCO)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H50O3Si2/c1-32-33(28-29-42)30-34(43-45(40(2,3)4,35-20-12-8-13-21-35)36-22-14-9-15-23-36)31-39(32)44-46(41(5,6)7,37-24-16-10-17-25-37)38-26-18-11-19-27-38/h8-28,34,39,42H,1,29-31H2,2-7H3/t34-,39-/m0/s1
• InChIKey: BLRAUXJPQMOEQK-FPCLRPRSSA-N
• XLogP: 7.15
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.02
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
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 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?

The IUPAC name of 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol (CID 56989707) is 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol.

What is the SMILES notation for 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?

The canonical SMILES for 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol is C=C1C(=CCO)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?

The InChIKey is BLRAUXJPQMOEQK-FPCLRPRSSA-N. The full InChI is InChI=1S/C41H50O3Si2/c1-32-33(28-29-42)30-34(43-45(40(2,3)4,35-20-12-8-13-21-35)36-22-14-9-15-23-36)31-39(32)44-46(41(5,6)7,37-24-16-10-17-25-37)38-26-18-11-19-27-38/h8-28,34,39,42H,1,29-31H2,2-7H3/t34-,39-/m0/s1.

What are the key properties of 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?

2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol has a molecular weight of 647.02 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 56989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).