[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate

C46H76O9S — CID 89207934

IUPAC[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@H](C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OS(=O)(=O)c3ccc(C)cc3)O2)O1)OCOC
InChIInChI=1S/C46H76O9S/c1-5-6-7-8-9-12-16-19-22-40(51-35-50-4)34-41-27-31-45(54-41)44-30-26-39(53-44)21-18-15-13-10-11-14-17-20-23-42(33-38-32-37(3)52-46(38)47)55-56(48,49)43-28-24-36(2)25-29-43/h24-25,28-29,32,37,39-42,44-45H,5-23,26-27,30-31,33-35H2,1-4H3/t37-,39+,40-,41-,42+,44-,45-/m1/s1
InChIKeyQBMYYOLPCXOQJM-GEJBYLIBSA-N
MW805.17 g/mol
LogP11.24
Rot. Bonds31

About [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate

[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate (PubChem CID 89207934) has the molecular formula C46H76O9S and a molecular weight of 805.17 g/mol. Its IUPAC name is [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate
PubChem CID89207934
Molecular FormulaC46H76O9S
Molecular Weight805.17 g/mol
Exact Mass804.52
IUPAC Name[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@H](C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OS(=O)(=O)c3ccc(C)cc3)O2)O1)OCOC
InChIInChI=1S/C46H76O9S/c1-5-6-7-8-9-12-16-19-22-40(51-35-50-4)34-41-27-31-45(54-41)44-30-26-39(53-44)21-18-15-13-10-11-14-17-20-23-42(33-38-32-37(3)52-46(38)47)55-56(48,49)43-28-24-36(2)25-29-43/h24-25,28-29,32,37,39-42,44-45H,5-23,26-27,30-31,33-35H2,1-4H3/t37-,39+,40-,41-,42+,44-,45-/m1/s1
InChIKeyQBMYYOLPCXOQJM-GEJBYLIBSA-N
XLogP11.24
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.17
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

CID 129841534
CID 129841534
CID 138975871
CID 138975871
CID 145945209
CID 145945209
CID 570513
CID 570513
CID 57558440
CID 57558440
CID 57558456
CID 57558456
CID 57558463
CID 57558463
CID 57558464
CID 57558464
CID 57558480
CID 57558480
CID 57558484
CID 57558484
CID 57660962
CID 57660962
CID 57660975
CID 57660975

Frequently Asked Questions

What is the IUPAC name of [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate (CID 89207934) is [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCC[C@H](C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OS(=O)(=O)c3ccc(C)cc3)O2)O1)OCOC.
What is the InChIKey of [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QBMYYOLPCXOQJM-GEJBYLIBSA-N. The full InChI is InChI=1S/C46H76O9S/c1-5-6-7-8-9-12-16-19-22-40(51-35-50-4)34-41-27-31-45(54-41)44-30-26-39(53-44)21-18-15-13-10-11-14-17-20-23-42(33-38-32-37(3)52-46(38)47)55-56(48,49)43-28-24-36(2)25-29-43/h24-25,28-29,32,37,39-42,44-45H,5-23,26-27,30-31,33-35H2,1-4H3/t37-,39+,40-,41-,42+,44-,45-/m1/s1.
What are the key properties of [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate?
[(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 805.17 g/mol, XLogP of 11.24, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-12-[(2S,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89207934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).