(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one

C31H36O4Si — CID 46837810

IUPAC(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one
SMILESCC(C)(C)[Si](OC[C@@H](O)CC(=O)C#CCCOCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O4Si/c1-31(2,3)36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)35-25-28(33)23-27(32)17-13-14-22-34-24-26-15-7-4-8-16-26/h4-12,15-16,18-21,28,33H,14,22-25H2,1-3H3/t28-/m0/s1
InChIKeyUILPZJSPPQGCIP-NDEPHWFRSA-N
MW500.71 g/mol
LogP4.49
Rot. Bonds11

About (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one

(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one (PubChem CID 46837810) has the molecular formula C31H36O4Si and a molecular weight of 500.71 g/mol. Its IUPAC name is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one.

Molecular Properties

Compound Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one
PubChem CID46837810
Molecular FormulaC31H36O4Si
Molecular Weight500.71 g/mol
Exact Mass500.24
IUPAC Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one
SMILESCC(C)(C)[Si](OC[C@@H](O)CC(=O)C#CCCOCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O4Si/c1-31(2,3)36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)35-25-28(33)23-27(32)17-13-14-22-34-24-26-15-7-4-8-16-26/h4-12,15-16,18-21,28,33H,14,22-25H2,1-3H3/t28-/m0/s1
InChIKeyUILPZJSPPQGCIP-NDEPHWFRSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one?
The IUPAC name of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one (CID 46837810) is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one.
What is the SMILES notation for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one?
The canonical SMILES for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one is CC(C)(C)[Si](OC[C@@H](O)CC(=O)C#CCCOCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one?
The InChIKey is UILPZJSPPQGCIP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36O4Si/c1-31(2,3)36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)35-25-28(33)23-27(32)17-13-14-22-34-24-26-15-7-4-8-16-26/h4-12,15-16,18-21,28,33H,14,22-25H2,1-3H3/t28-/m0/s1.
What are the key properties of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one?
(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one has a molecular weight of 500.71 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one is sourced from PubChem (CID 46837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).