2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate

C29H42O8S — CID 165072536

About 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate

2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate (PubChem CID 165072536) has the molecular formula C29H42O8S and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate
• PubChem CID: 165072536
• Molecular Formula: C29H42O8S
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.26
• IUPAC Name: 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate
• SMILES: Cc1ccc(C(C)(C)c2ccc(OCC(O)COCCOCCOC(=O)C(C)SCC(O)CO)cc2)cc1
• InChI: InChI=1S/C29H42O8S/c1-21-5-7-23(8-6-21)29(3,4)24-9-11-27(12-10-24)37-19-26(32)18-35-14-13-34-15-16-36-28(33)22(2)38-20-25(31)17-30/h5-12,22,25-26,30-32H,13-20H2,1-4H3
• InChIKey: JXHBRKYVHJGPCU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate?

The IUPAC name of 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate (CID 165072536) is 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate.

What is the SMILES notation for 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate?

The canonical SMILES for 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate is Cc1ccc(C(C)(C)c2ccc(OCC(O)COCCOCCOC(=O)C(C)SCC(O)CO)cc2)cc1.

What is the InChIKey of 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate?

The InChIKey is JXHBRKYVHJGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8S/c1-21-5-7-23(8-6-21)29(3,4)24-9-11-27(12-10-24)37-19-26(32)18-35-14-13-34-15-16-36-28(33)22(2)38-20-25(31)17-30/h5-12,22,25-26,30-32H,13-20H2,1-4H3.

What are the key properties of 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate?

2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate has a molecular weight of 550.71 g/mol, XLogP of 3.11, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]ethoxy]ethyl 2-(2,3-dihydroxypropylsulfanyl)propanoate is sourced from PubChem (CID 165072536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).