[(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

C25H53O19P3 — CID 137349538

About [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

[(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (PubChem CID 137349538) has the molecular formula C25H53O19P3 and a molecular weight of 750.60 g/mol. Its IUPAC name is [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
• PubChem CID: 137349538
• Molecular Formula: C25H53O19P3
• Molecular Weight: 750.60 g/mol
• Exact Mass: 750.24
• IUPAC Name: [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O)O[C@H](O)CCCCCCC
• InChI: InChI=1S/C25H53O19P3/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/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20?,21-,22-,23-,24+,25?/m1/s1
• InChIKey: YMIVTWICVQDVIN-DBJJFXGYSA-N
• XLogP: 1.30
• TPSA: 308.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.60
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (CID 137349538) is [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O)O[C@H](O)CCCCCCC.

What is the InChIKey of [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The InChIKey is YMIVTWICVQDVIN-DBJJFXGYSA-N. The full InChI is InChI=1S/C25H53O19P3/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/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20?,21-,22-,23-,24+,25?/m1/s1.

What are the key properties of [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

[(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate has a molecular weight of 750.60 g/mol, XLogP of 1.30, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis[(1S)-1-hydroxyoctoxy]propyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 137349538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).