(2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol

C27H42O3S2Si — CID 11103174

About (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol

(2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol (PubChem CID 11103174) has the molecular formula C27H42O3S2Si and a molecular weight of 506.85 g/mol. Its IUPAC name is (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol.

Molecular Properties

• Compound Name: (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol
• PubChem CID: 11103174
• Molecular Formula: C27H42O3S2Si
• Molecular Weight: 506.85 g/mol
• Exact Mass: 506.23
• IUPAC Name: (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol
• SMILES: CCCSC(C[C@H](O)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCCC
• InChI: InChI=1S/C27H42O3S2Si/c1-6-18-31-26(32-19-7-2)20-24(28)25(29)21-30-33(27(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-26,28-29H,6-7,18-21H2,1-5H3/t24-,25+/m0/s1
• InChIKey: JEYVFWSOLCBEIK-LOSJGSFVSA-N
• XLogP: 5.29
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.85
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol?

The IUPAC name of (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol (CID 11103174) is (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol.

What is the SMILES notation for (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol?

The canonical SMILES for (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol is CCCSC(C[C@H](O)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCCC.

What is the InChIKey of (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol?

The InChIKey is JEYVFWSOLCBEIK-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H42O3S2Si/c1-6-18-31-26(32-19-7-2)20-24(28)25(29)21-30-33(27(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-26,28-29H,6-7,18-21H2,1-5H3/t24-,25+/m0/s1.

What are the key properties of (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol?

(2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol has a molecular weight of 506.85 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol is sourced from PubChem (CID 11103174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).