[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C35H56O7 — CID 157002649

About [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 157002649) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 157002649
• Molecular Formula: C35H56O7
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.40
• IUPAC Name: [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,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)OC[C@H](CO)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C35H56O7/c1-3-5-7-8-10-15-21-28-35(40)42-33(29-36)30-41-34(39)27-22-16-20-26-32(38)25-19-14-12-9-11-13-18-24-31(37)23-17-6-4-2/h6,11-14,17-20,24-26,31-33,36-38H,3-5,7-10,15-16,21-23,27-30H2,1-2H3/b13-11-,14-12-,17-6-,24-18+,25-19+,26-20-/t31-,32-,33+/m1/s1
• InChIKey: AICMHQLIOMYZAY-CKJZHLHBSA-N
• XLogP: 6.99
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.99
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)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 157002649) is [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

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

The canonical SMILES for [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,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)OC[C@H](CO)OC(=O)CCCCCCCCC.

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

The InChIKey is AICMHQLIOMYZAY-CKJZHLHBSA-N. The full InChI is InChI=1S/C35H56O7/c1-3-5-7-8-10-15-21-28-35(40)42-33(29-36)30-41-34(39)27-22-16-20-26-32(38)25-19-14-12-9-11-13-18-24-31(37)23-17-6-4-2/h6,11-14,17-20,24-26,31-33,36-38H,3-5,7-10,15-16,21-23,27-30H2,1-2H3/b13-11-,14-12-,17-6-,24-18+,25-19+,26-20-/t31-,32-,33+/m1/s1.

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

[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 588.83 g/mol, XLogP of 6.99, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 157002649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).