(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol

C26H40O5Si — CID 169092232

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol (PubChem CID 169092232) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol.

Molecular Properties

• Compound Name: (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol
• PubChem CID: 169092232
• Molecular Formula: C26H40O5Si
• Molecular Weight: 460.69 g/mol
• Exact Mass: 460.26
• IUPAC Name: (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol
• SMILES: COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)OCCc2ccccc2)cc(OC)c1C
• InChI: InChI=1S/C26H40O5Si/c1-19-22(28-5)16-21(17-23(19)29-6)25(31-32(7,8)26(2,3)4)24(18-27)30-15-14-20-12-10-9-11-13-20/h9-13,16-17,24-25,27H,14-15,18H2,1-8H3/t24-,25+/m0/s1
• InChIKey: MYZWZKYHZQYLIG-LOSJGSFVSA-N
• XLogP: 5.70
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol?

The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol (CID 169092232) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol.

What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol?

The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)OCCc2ccccc2)cc(OC)c1C.

What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol?

The InChIKey is MYZWZKYHZQYLIG-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H40O5Si/c1-19-22(28-5)16-21(17-23(19)29-6)25(31-32(7,8)26(2,3)4)24(18-27)30-15-14-20-12-10-9-11-13-20/h9-13,16-17,24-25,27H,14-15,18H2,1-8H3/t24-,25+/m0/s1.

What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol?

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol has a molecular weight of 460.69 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethoxy-4-methylphenyl)-2-(2-phenylethoxy)propan-1-ol is sourced from PubChem (CID 169092232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).