tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate

C26H52O4Si — CID 10504019

About tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate

tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate (PubChem CID 10504019) has the molecular formula C26H52O4Si and a molecular weight of 456.78 g/mol. Its IUPAC name is tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate.

Molecular Properties

• Compound Name: tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate
• PubChem CID: 10504019
• Molecular Formula: C26H52O4Si
• Molecular Weight: 456.78 g/mol
• Exact Mass: 456.36
• IUPAC Name: tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate
• SMILES: C=CC[C@H](O)C[C@H](CC[C@H](C)CCCCC(=O)OC(C)(C)C)O[Si](CC)(CC)C(C)C
• InChI: InChI=1S/C26H52O4Si/c1-10-15-23(27)20-24(30-31(11-2,12-3)21(4)5)19-18-22(6)16-13-14-17-25(28)29-26(7,8)9/h10,21-24,27H,1,11-20H2,2-9H3/t22-,23+,24+/m1/s1
• InChIKey: KMLQXVFCSAVFAD-SGNDLWITSA-N
• XLogP: 7.41
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.78
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate?

The IUPAC name of tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate (CID 10504019) is tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate.

What is the SMILES notation for tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate?

The canonical SMILES for tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate is C=CC[C@H](O)C[C@H](CC[C@H](C)CCCCC(=O)OC(C)(C)C)O[Si](CC)(CC)C(C)C.

What is the InChIKey of tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate?

The InChIKey is KMLQXVFCSAVFAD-SGNDLWITSA-N. The full InChI is InChI=1S/C26H52O4Si/c1-10-15-23(27)20-24(30-31(11-2,12-3)21(4)5)19-18-22(6)16-13-14-17-25(28)29-26(7,8)9/h10,21-24,27H,1,11-20H2,2-9H3/t22-,23+,24+/m1/s1.

What are the key properties of tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate?

tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate has a molecular weight of 456.78 g/mol, XLogP of 7.41, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate is sourced from PubChem (CID 10504019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).