[(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

C46H82O15 — CID 134757806

About [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134757806) has the molecular formula C46H82O15 and a molecular weight of 875.15 g/mol. Its IUPAC name is [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134757806
• Molecular Formula: C46H82O15
• Molecular Weight: 875.15 g/mol
• Exact Mass: 874.57
• IUPAC Name: [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C46H82O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-37(48)56-31-34(59-38(49)29-27-25-22-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h18-19,21,23,34-36,39-47,50-55H,3-17,20,22,24-33H2,1-2H3/b19-18+,23-21+/t34-,35+,36+,39-,40-,41?,42?,43?,44?,45+,46+/m0/s1
• InChIKey: PFYOJEGOJCMKSY-RAEAZMGDSA-N
• XLogP: 5.21
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.15
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134757806) is [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is PFYOJEGOJCMKSY-RAEAZMGDSA-N. The full InChI is InChI=1S/C46H82O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-37(48)56-31-34(59-38(49)29-27-25-22-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h18-19,21,23,34-36,39-47,50-55H,3-17,20,22,24-33H2,1-2H3/b19-18+,23-21+/t34-,35+,36+,39-,40-,41?,42?,43?,44?,45+,46+/m0/s1.

What are the key properties of [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 875.15 g/mol, XLogP of 5.21, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134757806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).