methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate

C16H24O3S — CID 15680353

IUPACmethyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)[C@@H](Sc1ccccc1)C(C)C
InChIInChI=1S/C16H24O3S/c1-11(2)13(20-12-9-7-6-8-10-12)14(17)16(3,4)15(18)19-5/h6-11,13-14,17H,1-5H3/t13-,14-/m0/s1
InChIKeyHQMAUYXLUKSYMV-KBPBESRZSA-N
MW296.43 g/mol
LogP3.36
Rot. Bonds6

About methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate

methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate (PubChem CID 15680353) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
PubChem CID15680353
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Namemethyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)[C@@H](Sc1ccccc1)C(C)C
InChIInChI=1S/C16H24O3S/c1-11(2)13(20-12-9-7-6-8-10-12)14(17)16(3,4)15(18)19-5/h6-11,13-14,17H,1-5H3/t13-,14-/m0/s1
InChIKeyHQMAUYXLUKSYMV-KBPBESRZSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 11404942
(2S,3S)-3-hydroxy-2-phenylsulfanylhexanoic acid
CID 12175040
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
Ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
CID 15618216

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate?
The IUPAC name of methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate (CID 15680353) is methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate.
What is the SMILES notation for methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate?
The canonical SMILES for methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate is COC(=O)C(C)(C)[C@@H](O)[C@@H](Sc1ccccc1)C(C)C.
What is the InChIKey of methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate?
The InChIKey is HQMAUYXLUKSYMV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O3S/c1-11(2)13(20-12-9-7-6-8-10-12)14(17)16(3,4)15(18)19-5/h6-11,13-14,17H,1-5H3/t13-,14-/m0/s1.
What are the key properties of methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate?
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate has a molecular weight of 296.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate is sourced from PubChem (CID 15680353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).