S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate

C42H50O4S — CID 135771688

About S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate

S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate (PubChem CID 135771688) has the molecular formula C42H50O4S and a molecular weight of 650.93 g/mol. Its IUPAC name is S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate.

Molecular Properties

• Compound Name: S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
• PubChem CID: 135771688
• Molecular Formula: C42H50O4S
• Molecular Weight: 650.93 g/mol
• Exact Mass: 650.34
• IUPAC Name: S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
• SMILES: CCCCCCCCCC(=O)S[C@@H](COC/C=C/c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C42H50O4S/c1-3-4-5-6-7-8-18-27-41(43)47-40(33-45-32-19-22-35-20-12-9-13-21-35)34-46-42(36-23-14-10-15-24-36,37-25-16-11-17-26-37)38-28-30-39(44-2)31-29-38/h9-17,19-26,28-31,40H,3-8,18,27,32-34H2,1-2H3/b22-19+/t40-/m0/s1
• InChIKey: TVRWGDWLXFPXKA-VKUYBBMKSA-N
• XLogP: 10.50
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.93
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate?

The IUPAC name of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate (CID 135771688) is S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate.

What is the SMILES notation for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate?

The canonical SMILES for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate is CCCCCCCCCC(=O)S[C@@H](COC/C=C/c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate?

The InChIKey is TVRWGDWLXFPXKA-VKUYBBMKSA-N. The full InChI is InChI=1S/C42H50O4S/c1-3-4-5-6-7-8-18-27-41(43)47-40(33-45-32-19-22-35-20-12-9-13-21-35)34-46-42(36-23-14-10-15-24-36,37-25-16-11-17-26-37)38-28-30-39(44-2)31-29-38/h9-17,19-26,28-31,40H,3-8,18,27,32-34H2,1-2H3/b22-19+/t40-/m0/s1.

What are the key properties of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate?

S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate has a molecular weight of 650.93 g/mol, XLogP of 10.50, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate is sourced from PubChem (CID 135771688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).