methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate

C16H22O4S — CID 102351016

IUPACmethyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
SMILESCOC(=O)CCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12(14(17)10-6-7-11-15(18)20-2)16(19)21-13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyUVOXTMHVEBTFKR-GXTWGEPZSA-N
MW310.41 g/mol
LogP3.04
Rot. Bonds8

About methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate

methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate (PubChem CID 102351016) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate.

Molecular Properties

Compound Namemethyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
PubChem CID102351016
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namemethyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
SMILESCOC(=O)CCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12(14(17)10-6-7-11-15(18)20-2)16(19)21-13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyUVOXTMHVEBTFKR-GXTWGEPZSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
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
methyl 7-[(2S)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 141945845
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate?
The IUPAC name of methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate (CID 102351016) is methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate.
What is the SMILES notation for methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate?
The canonical SMILES for methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate is COC(=O)CCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate?
The InChIKey is UVOXTMHVEBTFKR-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(14(17)10-6-7-11-15(18)20-2)16(19)21-13-8-4-3-5-9-13/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate?
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate has a molecular weight of 310.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate is sourced from PubChem (CID 102351016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).