phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

C33H40O5S — CID 11364850

About phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 11364850) has the molecular formula C33H40O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

• Compound Name: phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
• PubChem CID: 11364850
• Molecular Formula: C33H40O5S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.26
• IUPAC Name: phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
• SMILES: COC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)Oc1ccccc1
• InChI: InChI=1S/C33H40O5S/c1-37-30(34)24-25-39-32(31(35)33(36)38-28-21-12-7-13-22-28)29-23-15-14-20-27(29)19-11-5-3-2-4-8-16-26-17-9-6-10-18-26/h6-7,9-10,12-15,17-18,20-23,31-32,35H,2-5,8,11,16,19,24-25H2,1H3/t31-,32-/m1/s1
• InChIKey: LEOULRZBVLVACY-ROJLCIKYSA-N
• XLogP: 7.12
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The IUPAC name of phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 11364850) is phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

What is the SMILES notation for phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The canonical SMILES for phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The InChIKey is LEOULRZBVLVACY-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H40O5S/c1-37-30(34)24-25-39-32(31(35)33(36)38-28-21-12-7-13-22-28)29-23-15-14-20-27(29)19-11-5-3-2-4-8-16-26-17-9-6-10-18-26/h6-7,9-10,12-15,17-18,20-23,31-32,35H,2-5,8,11,16,19,24-25H2,1H3/t31-,32-/m1/s1.

What are the key properties of phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 548.75 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 11364850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).