methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate

C18H26O4S — CID 11823962

IUPACmethyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCOC(=O)CC(=O)C[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-18(2,3)23-16(10-13-8-6-5-7-9-13)15(20)11-14(19)12-17(21)22-4/h5-9,15-16,20H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyPNQLJERDUYQBHK-CVEARBPZSA-N
MW338.47 g/mol
LogP3.01
Rot. Bonds8

About methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate

methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate (PubChem CID 11823962) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate.

Molecular Properties

Compound Namemethyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate
PubChem CID11823962
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namemethyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCOC(=O)CC(=O)C[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-18(2,3)23-16(10-13-8-6-5-7-9-13)15(20)11-14(19)12-17(21)22-4/h5-9,15-16,20H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyPNQLJERDUYQBHK-CVEARBPZSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate
CID 118708957
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
(S)-5-hydroxy-3-oxo-7-phenyl-heptanoic acid tert-butyl ester
CID 11055444
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
CID 54261847
methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate
CID 54565464
Methyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57026568
Methyl 5-hydroxy-6-methyl-3-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]heptanoate
CID 57096323
Ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57198928
Methyl 2-[2-(3,5-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57204480
Methyl 2-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57230632
Methyl 2-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57269554

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate?
The IUPAC name of methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate (CID 11823962) is methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate.
What is the SMILES notation for methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate?
The canonical SMILES for methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate is COC(=O)CC(=O)C[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C.
What is the InChIKey of methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate?
The InChIKey is PNQLJERDUYQBHK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26O4S/c1-18(2,3)23-16(10-13-8-6-5-7-9-13)15(20)11-14(19)12-17(21)22-4/h5-9,15-16,20H,10-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate?
methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate has a molecular weight of 338.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate is sourced from PubChem (CID 11823962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).