2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate

C57H104O18S3 — CID 6441726

IUPAC2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+
InChIKeyOHUUDLZYGDRPRB-GXCCKLQBSA-N
MW1173.64 g/mol
LogP14.49
Rot. Bonds56

About 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate

2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate (PubChem CID 6441726) has the molecular formula C57H104O18S3 and a molecular weight of 1173.64 g/mol. Its IUPAC name is 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate.

Molecular Properties

Compound Name2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
PubChem CID6441726
Molecular FormulaC57H104O18S3
Molecular Weight1173.64 g/mol
Exact Mass1172.64
IUPAC Name2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+
InChIKeyOHUUDLZYGDRPRB-GXCCKLQBSA-N
XLogP14.49
TPSA269.70 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds56
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.64
LogP ≤ 514.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate with MolForge

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Related Compounds

sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
CID 71439620
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
CID 165295122
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165182773
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] nonadecanoate
CID 56938826
[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
CID 165313569
18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate
CID 123831601
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate
CID 138277793
[3-[(Z)-hexadec-9-enoyl]oxy-2-nonadecanoyloxypropyl] (Z)-hexatriacont-25-enoate
CID 165182664
[3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate
CID 165293067
[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate
CID 165200066
1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate
CID 131755160

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate?
The IUPAC name of 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate (CID 6441726) is 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate.
What is the SMILES notation for 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate?
The canonical SMILES for 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate is CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate?
The InChIKey is OHUUDLZYGDRPRB-GXCCKLQBSA-N. The full InChI is InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+.
What are the key properties of 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate?
2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate has a molecular weight of 1173.64 g/mol, XLogP of 14.49, 56 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate is sourced from PubChem (CID 6441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).