[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium

C38H48O5PSi+ — CID 19106435

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 19106435) has the molecular formula C38H48O5PSi+ and a molecular weight of 643.86 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
• PubChem CID: 19106435
• Molecular Formula: C38H48O5PSi+
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.30
• IUPAC Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
• SMILES: Cc1cc(C)c(C#CCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC2CCCCC2)c1
• InChI: InChI=1S/C38H47O5PSi/c1-29-24-30(2)36(32(25-29)26-31-16-9-6-10-17-31)22-15-23-42-44(41)28-33(27-37(39)40)43-45(38(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h7-8,11-14,18-21,24-25,31,33H,6,9-10,16-17,23,26-28H2,1-5H3/p+1
• InChIKey: RLLSVILXBSXELE-UHFFFAOYSA-O
• XLogP: 7.96
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?

The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium (CID 19106435) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium.

What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?

The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium is Cc1cc(C)c(C#CCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC2CCCCC2)c1.

What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?

The InChIKey is RLLSVILXBSXELE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H47O5PSi/c1-29-24-30(2)36(32(25-29)26-31-16-9-6-10-17-31)22-15-23-42-44(41)28-33(27-37(39)40)43-45(38(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h7-8,11-14,18-21,24-25,31,33H,6,9-10,16-17,23,26-28H2,1-5H3/p+1.

What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 643.86 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 19106435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).