(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol

C29H34O3Si — CID 10884993

IUPAC(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol
SMILESCC(C)(C)[Si](OC[C@@H](O)CC#CCOCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O3Si/c1-29(2,3)33(27-18-9-5-10-19-27,28-20-11-6-12-21-28)32-24-26(30)17-13-14-22-31-23-25-15-7-4-8-16-25/h4-12,15-16,18-21,26,30H,17,22-24H2,1-3H3/t26-/m0/s1
InChIKeyCLSCRDQBFFUSFA-SANMLTNESA-N
MW458.67 g/mol
LogP4.53
Rot. Bonds9

About (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol

(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol (PubChem CID 10884993) has the molecular formula C29H34O3Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol
PubChem CID10884993
Molecular FormulaC29H34O3Si
Molecular Weight458.67 g/mol
Exact Mass458.23
IUPAC Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol
SMILESCC(C)(C)[Si](OC[C@@H](O)CC#CCOCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O3Si/c1-29(2,3)33(27-18-9-5-10-19-27,28-20-11-6-12-21-28)32-24-26(30)17-13-14-22-31-23-25-15-7-4-8-16-25/h4-12,15-16,18-21,26,30H,17,22-24H2,1-3H3/t26-/m0/s1
InChIKeyCLSCRDQBFFUSFA-SANMLTNESA-N
XLogP4.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-6-phenylmethoxyhex-4-yn-2-ol?
The IUPAC name of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol (CID 10884993) is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol.
What is the SMILES notation for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol?
The canonical SMILES for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol is CC(C)(C)[Si](OC[C@@H](O)CC#CCOCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol?
The InChIKey is CLSCRDQBFFUSFA-SANMLTNESA-N. The full InChI is InChI=1S/C29H34O3Si/c1-29(2,3)33(27-18-9-5-10-19-27,28-20-11-6-12-21-28)32-24-26(30)17-13-14-22-31-23-25-15-7-4-8-16-25/h4-12,15-16,18-21,26,30H,17,22-24H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol?
(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol has a molecular weight of 458.67 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-phenylmethoxyhex-4-yn-2-ol is sourced from PubChem (CID 10884993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).