[(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate

C43H72O10 — CID 24899085

About [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate

[(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate (PubChem CID 24899085) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate.

Molecular Properties

• Compound Name: [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate
• PubChem CID: 24899085
• Molecular Formula: C43H72O10
• Molecular Weight: 749.04 g/mol
• Exact Mass: 748.51
• IUPAC Name: [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C(=O)OOC(=O)CCCCC/C=C\C/C=C\CCCCC)C(C)C
• InChI: InChI=1S/C43H72O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(50-43-41(48)40(47)39(46)36(33-44)51-43)38(34(3)4)42(49)53-52-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,34-36,38-41,43-44,46-48H,5-6,8,10-12,17-18,23-33H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-/t35?,36-,38?,39+,40+,41-,43-/m1/s1
• InChIKey: AFWPCNVFIYSWIV-BFDHAUOTSA-N
• XLogP: 8.29
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.04
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate?

The IUPAC name of [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate (CID 24899085) is [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate.

What is the SMILES notation for [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate?

The canonical SMILES for [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate is CC/C=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C(=O)OOC(=O)CCCCC/C=C\C/C=C\CCCCC)C(C)C.

What is the InChIKey of [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate?

The InChIKey is AFWPCNVFIYSWIV-BFDHAUOTSA-N. The full InChI is InChI=1S/C43H72O10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(50-43-41(48)40(47)39(46)36(33-44)51-43)38(34(3)4)42(49)53-52-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,34-36,38-41,43-44,46-48H,5-6,8,10-12,17-18,23-33H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-/t35?,36-,38?,39+,40+,41-,43-/m1/s1.

What are the key properties of [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate?

[(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate has a molecular weight of 749.04 g/mol, XLogP of 8.29, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z,10Z)-hexadeca-7,10-dienoyl] (9Z,12Z,15Z)-2-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trieneperoxoate is sourced from PubChem (CID 24899085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).