[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C27H40O7 — CID 157005098

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 157005098) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 157005098
• Molecular Formula: C27H40O7
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.28
• IUPAC Name: [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@@H](CO)COC(C)=O
• InChI: InChI=1S/C27H40O7/c1-3-4-11-16-24(30)17-12-8-6-5-7-9-13-18-25(31)19-14-10-15-20-27(32)34-26(21-28)22-33-23(2)29/h4,6-9,11-14,17-19,24-26,28,30-31H,3,5,10,15-16,20-22H2,1-2H3/b8-6-,9-7-,11-4-,17-12+,18-13+,19-14-/t24-,25-,26-/m0/s1
• InChIKey: KFVZMKFDTNHWBZ-RFCKWKLGSA-N
• XLogP: 3.87
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 157005098) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@@H](CO)COC(C)=O.

What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is KFVZMKFDTNHWBZ-RFCKWKLGSA-N. The full InChI is InChI=1S/C27H40O7/c1-3-4-11-16-24(30)17-12-8-6-5-7-9-13-18-25(31)19-14-10-15-20-27(32)34-26(21-28)22-33-23(2)29/h4,6-9,11-14,17-19,24-26,28,30-31H,3,5,10,15-16,20-22H2,1-2H3/b8-6-,9-7-,11-4-,17-12+,18-13+,19-14-/t24-,25-,26-/m0/s1.

What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 476.61 g/mol, XLogP of 3.87, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 157005098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).