[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate

C43H81O12P — CID 165289212

About [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (PubChem CID 165289212) has the molecular formula C43H81O12P and a molecular weight of 821.08 g/mol. Its IUPAC name is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• PubChem CID: 165289212
• Molecular Formula: C43H81O12P
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.55
• IUPAC Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C43H81O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-52-34-36(54-37(44)32-30-28-26-24-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h11,13,15-16,36,38-43,45-49H,3-10,12,14,17-35H2,1-2H3,(H,50,51)/b13-11-,16-15-
• InChIKey: ROWYIVRHBWXNMK-DURLKXOLSA-N
• XLogP: 8.53
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The IUPAC name of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (CID 165289212) is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

What is the SMILES notation for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The canonical SMILES for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The InChIKey is ROWYIVRHBWXNMK-DURLKXOLSA-N. The full InChI is InChI=1S/C43H81O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-52-34-36(54-37(44)32-30-28-26-24-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h11,13,15-16,36,38-43,45-49H,3-10,12,14,17-35H2,1-2H3,(H,50,51)/b13-11-,16-15-.

What are the key properties of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate has a molecular weight of 821.08 g/mol, XLogP of 8.53, 37 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is sourced from PubChem (CID 165289212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).