[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate

C59H106O8 — CID 165379544

IUPAC[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H106O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)65-57-53(52-60)64-59(67-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(57)66-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,53,57-60H,4-24,31-52H2,1-3H3/b28-25-,29-26-,30-27-/t53-,57+,58?,59+/m1/s1
InChIKeyUCDATLWENPTUBE-GMNOEPOCSA-N
MW943.49 g/mol
LogP17.18
Rot. Bonds49

About [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate

[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 165379544) has the molecular formula C59H106O8 and a molecular weight of 943.49 g/mol. Its IUPAC name is [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID165379544
Molecular FormulaC59H106O8
Molecular Weight943.49 g/mol
Exact Mass942.79
IUPAC Name[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H106O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)65-57-53(52-60)64-59(67-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(57)66-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,53,57-60H,4-24,31-52H2,1-3H3/b28-25-,29-26-,30-27-/t53-,57+,58?,59+/m1/s1
InChIKeyUCDATLWENPTUBE-GMNOEPOCSA-N
XLogP17.18
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.49
LogP ≤ 517.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 69096659
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
CID 141382394

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate (CID 165379544) is [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is UCDATLWENPTUBE-GMNOEPOCSA-N. The full InChI is InChI=1S/C59H106O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)65-57-53(52-60)64-59(67-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(57)66-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,53,57-60H,4-24,31-52H2,1-3H3/b28-25-,29-26-,30-27-/t53-,57+,58?,59+/m1/s1.
What are the key properties of [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 943.49 g/mol, XLogP of 17.18, 49 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165379544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).