ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate

C18H26O4S — CID 10569036

IUPACethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate
SMILESCCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-22-17(20)13-11-15(18(21)23-4-2)16(19)12-10-14-8-6-5-7-9-14/h5-9,15-16,19H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZCUMWUKHXZMDCZ-JKSUJKDBSA-N
MW338.47 g/mol
LogP3.22
Rot. Bonds10

About ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate (PubChem CID 10569036) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate
PubChem CID10569036
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate
SMILESCCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-22-17(20)13-11-15(18(21)23-4-2)16(19)12-10-14-8-6-5-7-9-14/h5-9,15-16,19H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZCUMWUKHXZMDCZ-JKSUJKDBSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
(S)-5-hydroxy-3-oxo-7-phenyl-heptanoic acid tert-butyl ester
CID 11055444
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57198928
Ethyl 2-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 57275509
3-Ethyl-7-(3-fluoro-phenyl)-3,5-dihydroxy-heptanoic acid tert-butyl ester
CID 69981208
methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate
CID 10332448
Methyl 5-hydroxy-3-oxo-7-phenylheptanoate
CID 10467281
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate?
The IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate (CID 10569036) is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate.
What is the SMILES notation for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate?
The canonical SMILES for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate is CCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate?
The InChIKey is ZCUMWUKHXZMDCZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26O4S/c1-3-22-17(20)13-11-15(18(21)23-4-2)16(19)12-10-14-8-6-5-7-9-14/h5-9,15-16,19H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate?
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate has a molecular weight of 338.47 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate is sourced from PubChem (CID 10569036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).