[(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C27H41O10P — CID 156969920

About [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156969920) has the molecular formula C27H41O10P and a molecular weight of 556.59 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156969920
• Molecular Formula: C27H41O10P
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O
• InChI: InChI=1S/C27H41O10P/c1-3-4-11-16-24(29)18-13-9-10-14-19-25(30)17-12-7-5-6-8-15-20-27(31)35-21-26(37-23(2)28)22-36-38(32,33)34/h4,6-14,18-19,24-26,29-30H,3,5,15-17,20-22H2,1-2H3,(H2,32,33,34)/b8-6-,10-9-,11-4-,12-7-,18-13+,19-14+/t24-,25+,26-/m1/s1
• InChIKey: XCKYMWJKFDLJSW-LBOGUZOWSA-N
• XLogP: 3.99
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156969920) is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O.

What is the InChIKey of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is XCKYMWJKFDLJSW-LBOGUZOWSA-N. The full InChI is InChI=1S/C27H41O10P/c1-3-4-11-16-24(29)18-13-9-10-14-19-25(30)17-12-7-5-6-8-15-20-27(31)35-21-26(37-23(2)28)22-36-38(32,33)34/h4,6-14,18-19,24-26,29-30H,3,5,15-17,20-22H2,1-2H3,(H2,32,33,34)/b8-6-,10-9-,11-4-,12-7-,18-13+,19-14+/t24-,25+,26-/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 556.59 g/mol, XLogP of 3.99, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 156969920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).