[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate

C90H162O11 — CID 87650984

IUPAC[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C90H162O11/c1-6-11-16-21-26-31-35-39-43-47-51-56-61-66-71-76-85(93)98-81-83(99-86(94)77-72-67-62-57-52-48-44-40-36-32-27-22-17-12-7-2)90(101-88(96)79-74-69-64-59-54-50-46-42-38-34-29-24-19-14-9-4)89(82(91)80-97-84(92)75-70-65-60-55-30-25-20-15-10-5)100-87(95)78-73-68-63-58-53-49-45-41-37-33-28-23-18-13-8-3/h39-46,83,89-90H,6-38,47-81H2,1-5H3/b43-39-,44-40-,45-41-,46-42-/t83-,89+,90+/m1/s1
InChIKeyJMOSSECMZPDIKK-UJDSSKFXSA-N
MW1420.27 g/mol
LogP27.45
Rot. Bonds80

About [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate

[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate (PubChem CID 87650984) has the molecular formula C90H162O11 and a molecular weight of 1420.27 g/mol. Its IUPAC name is [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate
PubChem CID87650984
Molecular FormulaC90H162O11
Molecular Weight1420.27 g/mol
Exact Mass1419.21
IUPAC Name[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C90H162O11/c1-6-11-16-21-26-31-35-39-43-47-51-56-61-66-71-76-85(93)98-81-83(99-86(94)77-72-67-62-57-52-48-44-40-36-32-27-22-17-12-7-2)90(101-88(96)79-74-69-64-59-54-50-46-42-38-34-29-24-19-14-9-4)89(82(91)80-97-84(92)75-70-65-60-55-30-25-20-15-10-5)100-87(95)78-73-68-63-58-53-49-45-41-37-33-28-23-18-13-8-3/h39-46,83,89-90H,6-38,47-81H2,1-5H3/b43-39-,44-40-,45-41-,46-42-/t83-,89+,90+/m1/s1
InChIKeyJMOSSECMZPDIKK-UJDSSKFXSA-N
XLogP27.45
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds80
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.27
LogP ≤ 527.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate (CID 87650984) is [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate?
The InChIKey is JMOSSECMZPDIKK-UJDSSKFXSA-N. The full InChI is InChI=1S/C90H162O11/c1-6-11-16-21-26-31-35-39-43-47-51-56-61-66-71-76-85(93)98-81-83(99-86(94)77-72-67-62-57-52-48-44-40-36-32-27-22-17-12-7-2)90(101-88(96)79-74-69-64-59-54-50-46-42-38-34-29-24-19-14-9-4)89(82(91)80-97-84(92)75-70-65-60-55-30-25-20-15-10-5)100-87(95)78-73-68-63-58-53-49-45-41-37-33-28-23-18-13-8-3/h39-46,83,89-90H,6-38,47-81H2,1-5H3/b43-39-,44-40-,45-41-,46-42-/t83-,89+,90+/m1/s1.
What are the key properties of [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate?
[(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate has a molecular weight of 1420.27 g/mol, XLogP of 27.45, 80 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-6-dodecanoyloxy-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxohexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87650984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).