[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

C25H49O19P3 — CID 53394548

About [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate (PubChem CID 53394548) has the molecular formula C25H49O19P3 and a molecular weight of 746.57 g/mol. Its IUPAC name is [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
• PubChem CID: 53394548
• Molecular Formula: C25H49O19P3
• Molecular Weight: 746.57 g/mol
• Exact Mass: 746.21
• IUPAC Name: [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
• SMILES: CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC
• InChI: InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)
• InChIKey: QXHVLVSULWMTCV-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.57
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

The IUPAC name of [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate (CID 53394548) is [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate.

What is the SMILES notation for [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

The canonical SMILES for [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate is CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC.

What is the InChIKey of [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

The InChIKey is QXHVLVSULWMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36).

What are the key properties of [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate has a molecular weight of 746.57 g/mol, XLogP of 1.72, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate is sourced from PubChem (CID 53394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).