methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate

C21H42O4S — CID 129103266

IUPACmethyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate
SMILESCCCCCC[C@@H](O)CC(CCCCCCCCC(=O)OC)SCCO
InChIInChI=1S/C21H42O4S/c1-3-4-5-10-13-19(23)18-20(26-17-16-22)14-11-8-6-7-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyDDSXGMYXPNYBAS-FIWHBWSRSA-N
MW390.63 g/mol
LogP5.10
Rot. Bonds19

About methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate

methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate (PubChem CID 129103266) has the molecular formula C21H42O4S and a molecular weight of 390.63 g/mol. Its IUPAC name is methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate.

Molecular Properties

Compound Namemethyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate
PubChem CID129103266
Molecular FormulaC21H42O4S
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Namemethyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate
SMILESCCCCCC[C@@H](O)CC(CCCCCCCCC(=O)OC)SCCO
InChIInChI=1S/C21H42O4S/c1-3-4-5-10-13-19(23)18-20(26-17-16-22)14-11-8-6-7-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyDDSXGMYXPNYBAS-FIWHBWSRSA-N
XLogP5.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl 10-(2-hydroxyethylsulfanyl)icosanedioate);methyl 9,12-bis(2-hydroxyethylsulfanyl)octadecanoate;methyl 9,13-bis(2-hydroxyethylsulfanyl)octadecanoate;methyl 10,12-bis(2-hydroxyethylsulfanyl)octadecanoate;methyl 10,13-bis(2-hydroxyethylsulfanyl)octadecanoate;methyl 2-(1,20-dihydroxyicosan-10-ylsulfanyl)acetate;methyl 2-(1-hydroxyhenicosan-11-ylsulfanyl)acetate;methyl (12R)-12-hydroxy-9-(2-hydroxyethylsulfanyl)octadecanoate;methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate;methyl (12R)-12-hydroxy-9-(2-methoxy-2-oxoethyl)sulfanyloctadecanoate;methyl (12R)-12-hydroxy-10-(2-methoxy-2-oxoethyl)sulfanyloctadecanoate
CID 160983601
12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate
CID 158305706
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 10,18-dihydroxyoctadecanoate
CID 129219404

Frequently Asked Questions

What is the IUPAC name of methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate?
The IUPAC name of methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate (CID 129103266) is methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate.
What is the SMILES notation for methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate?
The canonical SMILES for methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate is CCCCCC[C@@H](O)CC(CCCCCCCCC(=O)OC)SCCO.
What is the InChIKey of methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate?
The InChIKey is DDSXGMYXPNYBAS-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H42O4S/c1-3-4-5-10-13-19(23)18-20(26-17-16-22)14-11-8-6-7-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate?
methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate has a molecular weight of 390.63 g/mol, XLogP of 5.10, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate is sourced from PubChem (CID 129103266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).