[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate

C30H56O6S — CID 59521535

IUPAC[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O
InChIInChI=1S/C30H56O6S/c1-3-4-5-6-7-8-10-14-17-20-23-30(34)36-28(25-31)26-35-29(33)22-19-16-13-11-9-12-15-18-21-24-37-27(2)32/h28,31H,3-26H2,1-2H3/t28-/m1/s1
InChIKeyXSEIEMRRAAZLSM-MUUNZHRXSA-N
MW544.84 g/mol
LogP7.93
Rot. Bonds27

About [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate

[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate (PubChem CID 59521535) has the molecular formula C30H56O6S and a molecular weight of 544.84 g/mol. Its IUPAC name is [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate
PubChem CID59521535
Molecular FormulaC30H56O6S
Molecular Weight544.84 g/mol
Exact Mass544.38
IUPAC Name[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O
InChIInChI=1S/C30H56O6S/c1-3-4-5-6-7-8-10-14-17-20-23-30(34)36-28(25-31)26-35-29(33)22-19-16-13-11-9-12-15-18-21-24-37-27(2)32/h28,31H,3-26H2,1-2H3/t28-/m1/s1
InChIKeyXSEIEMRRAAZLSM-MUUNZHRXSA-N
XLogP7.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 21317536
8-Methylthio-12-hydroxyheptadecanoic acid
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CID 44588455
Thiocladospolide A
CID 139053060
Thiocladospolide H
CID 156582697
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
methyl (2S)-2-hydroxy-3-[[(4S,5S,12R)-5-hydroxy-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172468394
O-octanoyl-thioglycerol
CID 129725931
4-(Methylthio)-2-(palmitoyloxy)butanoic acid
CID 129854609
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
2-(Palmitoyloxy)-1-[(palmitoylsulfanyl)methyl]ethyl palmitate
CID 129689646

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate?
The IUPAC name of [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate (CID 59521535) is [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O.
What is the InChIKey of [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate?
The InChIKey is XSEIEMRRAAZLSM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H56O6S/c1-3-4-5-6-7-8-10-14-17-20-23-30(34)36-28(25-31)26-35-29(33)22-19-16-13-11-9-12-15-18-21-24-37-27(2)32/h28,31H,3-26H2,1-2H3/t28-/m1/s1.
What are the key properties of [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate?
[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate has a molecular weight of 544.84 g/mol, XLogP of 7.93, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate is sourced from PubChem (CID 59521535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).