[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid

C28H45O9P — CID 87522859

About [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87522859) has the molecular formula C28H45O9P and a molecular weight of 556.63 g/mol. Its IUPAC name is [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
• PubChem CID: 87522859
• Molecular Formula: C28H45O9P
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.28
• IUPAC Name: [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
• SMILES: CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O[C@@H](CO)COC(C(O)CO)P(=O)(O)O
• InChI: InChI=1S/C28H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)37-25(22-29)24-36-28(26(31)23-30)38(33,34)35/h10-21,25-26,28-31H,2-9,22-24H2,1H3,(H2,33,34,35)/t25-,26?,28?/m0/s1
• InChIKey: IPJQWDQGRWGLNY-MRNPYCGKSA-N
• XLogP: 4.24
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?

The IUPAC name of [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87522859) is [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid.

What is the SMILES notation for [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?

The canonical SMILES for [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O[C@@H](CO)COC(C(O)CO)P(=O)(O)O.

What is the InChIKey of [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?

The InChIKey is IPJQWDQGRWGLNY-MRNPYCGKSA-N. The full InChI is InChI=1S/C28H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)37-25(22-29)24-36-28(26(31)23-30)38(33,34)35/h10-21,25-26,28-31H,2-9,22-24H2,1H3,(H2,33,34,35)/t25-,26?,28?/m0/s1.

What are the key properties of [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?

[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 556.63 g/mol, XLogP of 4.24, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87522859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).