[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate

C35H36O10 — CID 139915038

About [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate

[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate (PubChem CID 139915038) has the molecular formula C35H36O10 and a molecular weight of 616.66 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
• PubChem CID: 139915038
• Molecular Formula: C35H36O10
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.23
• IUPAC Name: [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
• SMILES: CC(C)(c1ccc(OCC(O)COC(=O)Oc2ccccc2)cc1)c1ccc(OCC(O)COC(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C35H36O10/c1-35(2,25-13-17-29(18-14-25)40-21-27(36)23-42-33(38)44-31-9-5-3-6-10-31)26-15-19-30(20-16-26)41-22-28(37)24-43-34(39)45-32-11-7-4-8-12-32/h3-20,27-28,36-37H,21-24H2,1-2H3
• InChIKey: MDUPLKKKEAGAHL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate?

The IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate (CID 139915038) is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate.

What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate?

The canonical SMILES for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate is CC(C)(c1ccc(OCC(O)COC(=O)Oc2ccccc2)cc1)c1ccc(OCC(O)COC(=O)Oc2ccccc2)cc1.

What is the InChIKey of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate?

The InChIKey is MDUPLKKKEAGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O10/c1-35(2,25-13-17-29(18-14-25)40-21-27(36)23-42-33(38)44-31-9-5-3-6-10-31)26-15-19-30(20-16-26)41-22-28(37)24-43-34(39)45-32-11-7-4-8-12-32/h3-20,27-28,36-37H,21-24H2,1-2H3.

What are the key properties of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate?

[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate has a molecular weight of 616.66 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate is sourced from PubChem (CID 139915038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).