S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate

C19H36O3S — CID 89090425

IUPACS-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
SMILESCC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)[C@H](C)C[C@H](C)C[C@@H](C)C(=O)SC
InChIInChI=1S/C19H36O3S/c1-8-17(20)13(3)11-15(5)18(21)14(4)9-12(2)10-16(6)19(22)23-7/h12-17,20H,8-11H2,1-7H3/t12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyYRGLOKQMLGEYIO-XXJXLTMMSA-N
MW344.56 g/mol
LogP4.57
Rot. Bonds11

About S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate

S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate (PubChem CID 89090425) has the molecular formula C19H36O3S and a molecular weight of 344.56 g/mol. Its IUPAC name is S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate.

Molecular Properties

Compound NameS-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
PubChem CID89090425
Molecular FormulaC19H36O3S
Molecular Weight344.56 g/mol
Exact Mass344.24
IUPAC NameS-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
SMILESCC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)[C@H](C)C[C@H](C)C[C@@H](C)C(=O)SC
InChIInChI=1S/C19H36O3S/c1-8-17(20)13(3)11-15(5)18(21)14(4)9-12(2)10-16(6)19(22)23-7/h12-17,20H,8-11H2,1-7H3/t12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyYRGLOKQMLGEYIO-XXJXLTMMSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The IUPAC name of S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate (CID 89090425) is S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate.
What is the SMILES notation for S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The canonical SMILES for S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate is CC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)[C@H](C)C[C@H](C)C[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The InChIKey is YRGLOKQMLGEYIO-XXJXLTMMSA-N. The full InChI is InChI=1S/C19H36O3S/c1-8-17(20)13(3)11-15(5)18(21)14(4)9-12(2)10-16(6)19(22)23-7/h12-17,20H,8-11H2,1-7H3/t12-,13+,14+,15+,16+,17+/m0/s1.
What are the key properties of S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate has a molecular weight of 344.56 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate is sourced from PubChem (CID 89090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).