S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate

C13H24O4S — CID 59125061

IUPACS-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C(=O)SC
InChIInChI=1S/C13H24O4S/c1-6-10(14)7(2)11(15)8(3)12(16)9(4)13(17)18-5/h7-11,14-15H,6H2,1-5H3/t7-,8+,9-,10+,11-/m0/s1
InChIKeyXAZIBJBMYZAWGI-HWUMTFDVSA-N
MW276.40 g/mol
LogP1.49
Rot. Bonds7

About S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate

S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate (PubChem CID 59125061) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate.

Molecular Properties

Compound NameS-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
PubChem CID59125061
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC NameS-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C(=O)SC
InChIInChI=1S/C13H24O4S/c1-6-10(14)7(2)11(15)8(3)12(16)9(4)13(17)18-5/h7-11,14-15H,6H2,1-5H3/t7-,8+,9-,10+,11-/m0/s1
InChIKeyXAZIBJBMYZAWGI-HWUMTFDVSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 59125056
S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
CID 59125067
S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 59125072
S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 59125075
(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
CID 11414241
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392
7-Ethyl-6,8-dihydroxyundecane-2,4-dione
CID 57154392
S-methyl (2R,4R,5S,6S,8R,10R,11S,12S,13R)-5,11,13-trihydroxy-2,4,6,8,10,12-hexamethyl-3,9-dioxopentadecanethioate
CID 60001623
S-methyl (2S,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 60001625
S-methyl (2R,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 60001627

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate?
The IUPAC name of S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate (CID 59125061) is S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate.
What is the SMILES notation for S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate?
The canonical SMILES for S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate?
The InChIKey is XAZIBJBMYZAWGI-HWUMTFDVSA-N. The full InChI is InChI=1S/C13H24O4S/c1-6-10(14)7(2)11(15)8(3)12(16)9(4)13(17)18-5/h7-11,14-15H,6H2,1-5H3/t7-,8+,9-,10+,11-/m0/s1.
What are the key properties of S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate?
S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate has a molecular weight of 276.40 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate is sourced from PubChem (CID 59125061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).