(1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol

C33H42O4Si — CID 10482138

About (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol

(1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol (PubChem CID 10482138) has the molecular formula C33H42O4Si and a molecular weight of 530.78 g/mol. Its IUPAC name is (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol.

Molecular Properties

• Compound Name: (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol
• PubChem CID: 10482138
• Molecular Formula: C33H42O4Si
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.29
• IUPAC Name: (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol
• SMILES: C=C[C@H](O[C@H]1CCCO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)c1ccc(C)cc1
• InChI: InChI=1S/C33H42O4Si/c1-6-29(32(34)26-21-19-25(2)20-22-26)37-30-18-13-23-35-31(30)24-36-38(33(3,4)5,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h6-12,14-17,19-22,29-32,34H,1,13,18,23-24H2,2-5H3/t29-,30-,31+,32-/m0/s1
• InChIKey: UHYNDHJZCBVNGS-IHZBLBIESA-N
• XLogP: 5.72
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol?

The IUPAC name of (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol (CID 10482138) is (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol.

What is the SMILES notation for (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol?

The canonical SMILES for (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol is C=C[C@H](O[C@H]1CCCO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)c1ccc(C)cc1.

What is the InChIKey of (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol?

The InChIKey is UHYNDHJZCBVNGS-IHZBLBIESA-N. The full InChI is InChI=1S/C33H42O4Si/c1-6-29(32(34)26-21-19-25(2)20-22-26)37-30-18-13-23-35-31(30)24-36-38(33(3,4)5,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h6-12,14-17,19-22,29-32,34H,1,13,18,23-24H2,2-5H3/t29-,30-,31+,32-/m0/s1.

What are the key properties of (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol?

(1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol has a molecular weight of 530.78 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol is sourced from PubChem (CID 10482138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).