[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate

C29H54O6S — CID 59522206

IUPAC[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O
InChIInChI=1S/C29H54O6S/c1-3-4-5-6-7-9-13-16-19-22-29(33)35-27(24-30)25-34-28(32)21-18-15-12-10-8-11-14-17-20-23-36-26(2)31/h27,30H,3-25H2,1-2H3/t27-/m1/s1
InChIKeyMPMZWAKQTNFPFS-HHHXNRCGSA-N
MW530.81 g/mol
LogP7.54
Rot. Bonds26

About [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate

[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate (PubChem CID 59522206) has the molecular formula C29H54O6S and a molecular weight of 530.81 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate
PubChem CID59522206
Molecular FormulaC29H54O6S
Molecular Weight530.81 g/mol
Exact Mass530.36
IUPAC Name[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O
InChIInChI=1S/C29H54O6S/c1-3-4-5-6-7-9-13-16-19-22-29(33)35-27(24-30)25-34-28(32)21-18-15-12-10-8-11-14-17-20-23-36-26(2)31/h27,30H,3-25H2,1-2H3/t27-/m1/s1
InChIKeyMPMZWAKQTNFPFS-HHHXNRCGSA-N
XLogP7.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 57.54
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

12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
8-Methylthio-12-hydroxyheptadecanoic acid
CID 21317582
S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
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)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate?
The IUPAC name of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate (CID 59522206) is [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate?
The canonical SMILES for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate is CCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCSC(C)=O.
What is the InChIKey of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate?
The InChIKey is MPMZWAKQTNFPFS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H54O6S/c1-3-4-5-6-7-9-13-16-19-22-29(33)35-27(24-30)25-34-28(32)21-18-15-12-10-8-11-14-17-20-23-36-26(2)31/h27,30H,3-25H2,1-2H3/t27-/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate?
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate has a molecular weight of 530.81 g/mol, XLogP of 7.54, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate is sourced from PubChem (CID 59522206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).