[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

C42H54O9 — CID 102143009

About [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 102143009) has the molecular formula C42H54O9 and a molecular weight of 702.89 g/mol. Its IUPAC name is [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
• PubChem CID: 102143009
• Molecular Formula: C42H54O9
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.38
• IUPAC Name: [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
• SMILES: CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C42H54O9/c1-5-7-9-11-12-13-14-16-29-47-37-25-21-34(22-26-37)33-17-19-35(20-18-33)42(46)51-38-27-23-36(24-28-38)41(45)50-32(4)40(44)49-31(3)39(43)48-30-15-10-8-6-2/h17-28,31-32H,5-16,29-30H2,1-4H3/t31-,32-/m0/s1
• InChIKey: UZMOJXAJPAJDPB-ACHIHNKUSA-N
• XLogP: 9.69
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The IUPAC name of [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (CID 102143009) is [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.

What is the SMILES notation for [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The canonical SMILES for [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1.

What is the InChIKey of [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The InChIKey is UZMOJXAJPAJDPB-ACHIHNKUSA-N. The full InChI is InChI=1S/C42H54O9/c1-5-7-9-11-12-13-14-16-29-47-37-25-21-34(22-26-37)33-17-19-35(20-18-33)42(46)51-38-27-23-36(24-28-38)41(45)50-32(4)40(44)49-31(3)39(43)48-30-15-10-8-6-2/h17-28,31-32H,5-16,29-30H2,1-4H3/t31-,32-/m0/s1.

What are the key properties of [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 702.89 g/mol, XLogP of 9.69, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 102143009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).