(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol

C30H48O3Si2 — CID 101378913

About (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol

(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol (PubChem CID 101378913) has the molecular formula C30H48O3Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol
• PubChem CID: 101378913
• Molecular Formula: C30H48O3Si2
• Molecular Weight: 512.88 g/mol
• Exact Mass: 512.31
• IUPAC Name: (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol
• SMILES: C=C[C@](CCC)([C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccccc1)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C30H48O3Si2/c1-10-22-30(11-2,34(6,7)26-20-16-13-17-21-26)28(31)27(24-33-35(8,9)29(3,4)5)32-23-25-18-14-12-15-19-25/h11-21,27-28,31H,2,10,22-24H2,1,3-9H3/t27-,28+,30-/m0/s1
• InChIKey: XUIDQPBKTHNLKG-LXQNXJGFSA-N
• XLogP: 7.30
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol?

The IUPAC name of (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol (CID 101378913) is (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol.

What is the SMILES notation for (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol?

The canonical SMILES for (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol is C=C[C@](CCC)([C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccccc1)[Si](C)(C)c1ccccc1.

What is the InChIKey of (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol?

The InChIKey is XUIDQPBKTHNLKG-LXQNXJGFSA-N. The full InChI is InChI=1S/C30H48O3Si2/c1-10-22-30(11-2,34(6,7)26-20-16-13-17-21-26)28(31)27(24-33-35(8,9)29(3,4)5)32-23-25-18-14-12-15-19-25/h11-21,27-28,31H,2,10,22-24H2,1,3-9H3/t27-,28+,30-/m0/s1.

What are the key properties of (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol?

(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol has a molecular weight of 512.88 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol is sourced from PubChem (CID 101378913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).