2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane

C33H51O3PSi2 — CID 146028212

About 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane

2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane (PubChem CID 146028212) has the molecular formula C33H51O3PSi2 and a molecular weight of 582.91 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane.

Molecular Properties

• Compound Name: 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane
• PubChem CID: 146028212
• Molecular Formula: C33H51O3PSi2
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane
• SMILES: C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C/COP(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H51O3PSi2/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-34-37(28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-22,30-31H,1,23-25H2,2-11H3/b27-22-/t30-,31+/m0/s1
• InChIKey: RFIOEAXHEBHKPJ-MLVZICSGSA-N
• XLogP: 9.11
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane?

The IUPAC name of 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane (CID 146028212) is 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane.

What is the SMILES notation for 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane?

The canonical SMILES for 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C/COP(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane?

The InChIKey is RFIOEAXHEBHKPJ-MLVZICSGSA-N. The full InChI is InChI=1S/C33H51O3PSi2/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-34-37(28-18-14-12-15-19-28)29-20-16-13-17-21-29/h12-22,30-31H,1,23-25H2,2-11H3/b27-22-/t30-,31+/m0/s1.

What are the key properties of 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane?

2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane has a molecular weight of 582.91 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane is sourced from PubChem (CID 146028212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).