(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol

C29H44O3S2Si — CID 25135555

About (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol

(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol (PubChem CID 25135555) has the molecular formula C29H44O3S2Si and a molecular weight of 532.89 g/mol. Its IUPAC name is (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol.

Molecular Properties

• Compound Name: (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
• PubChem CID: 25135555
• Molecular Formula: C29H44O3S2Si
• Molecular Weight: 532.89 g/mol
• Exact Mass: 532.25
• IUPAC Name: (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](CCOCc1ccccc1)CC1(C[C@H](O)c2ccccc2)SCCCS1
• InChI: InChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-26(17-18-31-23-24-13-8-6-9-14-24)21-29(33-19-12-20-34-29)22-27(30)25-15-10-7-11-16-25/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1
• InChIKey: RWUAAXTXOAFWNA-SXOMAYOGSA-N
• XLogP: 8.06
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.89
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?

The IUPAC name of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol (CID 25135555) is (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol.

What is the SMILES notation for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?

The canonical SMILES for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol is CC(C)(C)[Si](C)(C)O[C@H](CCOCc1ccccc1)CC1(C[C@H](O)c2ccccc2)SCCCS1.

What is the InChIKey of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?

The InChIKey is RWUAAXTXOAFWNA-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-26(17-18-31-23-24-13-8-6-9-14-24)21-29(33-19-12-20-34-29)22-27(30)25-15-10-7-11-16-25/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1.

What are the key properties of (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol?

(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol has a molecular weight of 532.89 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol is sourced from PubChem (CID 25135555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).