[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C51H80O12 — CID 139538655

IUPAC[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C51H80O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(55)58-39-45(62-49(56)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-59-50-38-46(60-43(4)53)51(61-44(5)54)47(63-50)41-57-42(3)52/h14-17,20-23,26-29,45-47,50-51H,6-13,18-19,24-25,30-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t45-,46?,47-,50-,51-/m1/s1
InChIKeySQQHSZDJRUINMO-GOMRTOPCSA-N
MW885.19 g/mol
LogP11.18
Rot. Bonds36

About [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 139538655) has the molecular formula C51H80O12 and a molecular weight of 885.19 g/mol. Its IUPAC name is [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID139538655
Molecular FormulaC51H80O12
Molecular Weight885.19 g/mol
Exact Mass884.56
IUPAC Name[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C51H80O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(55)58-39-45(62-49(56)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-59-50-38-46(60-43(4)53)51(61-44(5)54)47(63-50)41-57-42(3)52/h14-17,20-23,26-29,45-47,50-51H,6-13,18-19,24-25,30-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t45-,46?,47-,50-,51-/m1/s1
InChIKeySQQHSZDJRUINMO-GOMRTOPCSA-N
XLogP11.18
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.19
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 139538655) is [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is SQQHSZDJRUINMO-GOMRTOPCSA-N. The full InChI is InChI=1S/C51H80O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(55)58-39-45(62-49(56)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-59-50-38-46(60-43(4)53)51(61-44(5)54)47(63-50)41-57-42(3)52/h14-17,20-23,26-29,45-47,50-51H,6-13,18-19,24-25,30-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t45-,46?,47-,50-,51-/m1/s1.
What are the key properties of [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
[(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 885.19 g/mol, XLogP of 11.18, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 139538655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).