methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate

C17H26O3S — CID 10543009

IUPACmethyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate
SMILESCOC(=O)C(C)(C)[C@H](O)[C@@H](CC(C)C)Sc1ccccc1
InChIInChI=1S/C17H26O3S/c1-12(2)11-14(21-13-9-7-6-8-10-13)15(18)17(3,4)16(19)20-5/h6-10,12,14-15,18H,11H2,1-5H3/t14-,15-/m1/s1
InChIKeyNJVPQKUAVALXOB-HUUCEWRRSA-N
MW310.46 g/mol
LogP3.75
Rot. Bonds7

About methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate

methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate (PubChem CID 10543009) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate
PubChem CID10543009
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Namemethyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate
SMILESCOC(=O)C(C)(C)[C@H](O)[C@@H](CC(C)C)Sc1ccccc1
InChIInChI=1S/C17H26O3S/c1-12(2)11-14(21-13-9-7-6-8-10-13)15(18)17(3,4)16(19)20-5/h6-10,12,14-15,18H,11H2,1-5H3/t14-,15-/m1/s1
InChIKeyNJVPQKUAVALXOB-HUUCEWRRSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.75
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
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
(2S,3S)-3-hydroxy-2-phenylsulfanylhexanoic acid
CID 12175040
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate (CID 10543009) is methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate is COC(=O)C(C)(C)[C@H](O)[C@@H](CC(C)C)Sc1ccccc1.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate?
The InChIKey is NJVPQKUAVALXOB-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26O3S/c1-12(2)11-14(21-13-9-7-6-8-10-13)15(18)17(3,4)16(19)20-5/h6-10,12,14-15,18H,11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate?
methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate has a molecular weight of 310.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate is sourced from PubChem (CID 10543009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).