S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate

C16H30O4S — CID 59125056

IUPACS-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)C(=O)SC
InChIInChI=1S/C16H30O4S/c1-7-13(17)11(4)15(19)12(5)14(18)9(2)8-10(3)16(20)21-6/h9-13,15,17,19H,7-8H2,1-6H3/t9-,10+,11+,12+,13-,15+/m1/s1
InChIKeyAJEPOWDPUBBCAD-IJPHXGJKSA-N
MW318.48 g/mol
LogP2.51
Rot. Bonds9

About S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate

S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate (PubChem CID 59125056) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate.

Molecular Properties

Compound NameS-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
PubChem CID59125056
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC NameS-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)C(=O)SC
InChIInChI=1S/C16H30O4S/c1-7-13(17)11(4)15(19)12(5)14(18)9(2)8-10(3)16(20)21-6/h9-13,15,17,19H,7-8H2,1-6H3/t9-,10+,11+,12+,13-,15+/m1/s1
InChIKeyAJEPOWDPUBBCAD-IJPHXGJKSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
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
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
S-methyl (2S,4R,6R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 60001629
(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
CID 89066271
(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
CID 89066272
S-methyl (4S,6R,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 89066273
S-methyl (2R,4S,6R,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 89090425

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate?
The IUPAC name of S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate (CID 59125056) is S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate.
What is the SMILES notation for S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate?
The canonical SMILES for S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate?
The InChIKey is AJEPOWDPUBBCAD-IJPHXGJKSA-N. The full InChI is InChI=1S/C16H30O4S/c1-7-13(17)11(4)15(19)12(5)14(18)9(2)8-10(3)16(20)21-6/h9-13,15,17,19H,7-8H2,1-6H3/t9-,10+,11+,12+,13-,15+/m1/s1.
What are the key properties of S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate?
S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate has a molecular weight of 318.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate is sourced from PubChem (CID 59125056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).