[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate

C69H124O10S — CID 86738739

IUPAC[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](CCCCC)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2S1
InChIInChI=1S/C69H124O10S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-45-65(70)75-56-59(57-76-66(71)46-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)77-67(72)47-38-37-44-60-54-62-61(63(55-64(62)80-60)79-69-49-40-42-53-74-69)51-50-58(43-34-9-6-3)78-68-48-39-41-52-73-68/h50-51,58-64,68-69H,4-49,52-57H2,1-3H3/b51-50+/t58-,60?,61+,62+,63+,64-,68?,69?/m0/s1
InChIKeyFGYBRWHNXPSFFJ-WKGBHKPKSA-N
MW1145.81 g/mol
LogP19.54
Rot. Bonds52

About [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate

[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate (PubChem CID 86738739) has the molecular formula C69H124O10S and a molecular weight of 1145.81 g/mol. Its IUPAC name is [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
PubChem CID86738739
Molecular FormulaC69H124O10S
Molecular Weight1145.81 g/mol
Exact Mass1144.89
IUPAC Name[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](CCCCC)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2S1
InChIInChI=1S/C69H124O10S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-45-65(70)75-56-59(57-76-66(71)46-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)77-67(72)47-38-37-44-60-54-62-61(63(55-64(62)80-60)79-69-49-40-42-53-74-69)51-50-58(43-34-9-6-3)78-68-48-39-41-52-73-68/h50-51,58-64,68-69H,4-49,52-57H2,1-3H3/b51-50+/t58-,60?,61+,62+,63+,64-,68?,69?/m0/s1
InChIKeyFGYBRWHNXPSFFJ-WKGBHKPKSA-N
XLogP19.54
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds52
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.81
LogP ≤ 519.54
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'}

Analyze [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

[2-[5-[(3aR,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
CID 88733494
(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
2,3-di(octadecanoyloxy)propyl octadecanoate;oxirane
CID 174974014
[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate
CID 134812610
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate (CID 86738739) is [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](CCCCC)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2S1.
What is the InChIKey of [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The InChIKey is FGYBRWHNXPSFFJ-WKGBHKPKSA-N. The full InChI is InChI=1S/C69H124O10S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-45-65(70)75-56-59(57-76-66(71)46-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)77-67(72)47-38-37-44-60-54-62-61(63(55-64(62)80-60)79-69-49-40-42-53-74-69)51-50-58(43-34-9-6-3)78-68-48-39-41-52-73-68/h50-51,58-64,68-69H,4-49,52-57H2,1-3H3/b51-50+/t58-,60?,61+,62+,63+,64-,68?,69?/m0/s1.
What are the key properties of [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1145.81 g/mol, XLogP of 19.54, 52 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 86738739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).