methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate

C15H22O3S — CID 15680346

IUPACmethyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
SMILESCC[C@@H](Sc1ccccc1)[C@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13+/m1/s1
InChIKeyGDEGVZDIKBVCGA-OLZOCXBDSA-N
MW282.40 g/mol
LogP3.12
Rot. Bonds6

About methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate

methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate (PubChem CID 15680346) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
PubChem CID15680346
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namemethyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate
SMILESCC[C@@H](Sc1ccccc1)[C@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13+/m1/s1
InChIKeyGDEGVZDIKBVCGA-OLZOCXBDSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.12
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
(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
5-(4-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22062675
5-(3-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22646098
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
Methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 90196370
Methyl 3-hydroxy-5-[methylidene-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]pentanoate
CID 124002866
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid
CID 11775876

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The IUPAC name of methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate (CID 15680346) is methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate.
What is the SMILES notation for methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The canonical SMILES for methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate is CC[C@@H](Sc1ccccc1)[C@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
The InChIKey is GDEGVZDIKBVCGA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22O3S/c1-5-12(19-11-9-7-6-8-10-11)13(16)15(2,3)14(17)18-4/h6-10,12-13,16H,5H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate?
methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate has a molecular weight of 282.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-hydroxy-2,2-dimethyl-4-phenylsulfanylhexanoate is sourced from PubChem (CID 15680346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).