[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate

C20H28O6S — CID 67420024

IUPAC[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate
SMILESCCS[C@H]1O[C@H](C)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C20H28O6S/c1-4-27-20-19(26-16(22)11-10-13(2)21)18(17(23)14(3)25-20)24-12-15-8-6-5-7-9-15/h5-9,14,17-20,23H,4,10-12H2,1-3H3/t14-,17+,18+,19-,20-/m1/s1
InChIKeyYITATEYGLKUNAQ-RBUQIHAASA-N
MW396.51 g/mol
LogP2.71
Rot. Bonds9

About [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate

[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate (PubChem CID 67420024) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate
PubChem CID67420024
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Name[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate
SMILESCCS[C@H]1O[C@H](C)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C20H28O6S/c1-4-27-20-19(26-16(22)11-10-13(2)21)18(17(23)14(3)25-20)24-12-15-8-6-5-7-9-15/h5-9,14,17-20,23H,4,10-12H2,1-3H3/t14-,17+,18+,19-,20-/m1/s1
InChIKeyYITATEYGLKUNAQ-RBUQIHAASA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate (CID 67420024) is [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate is CCS[C@H]1O[C@H](C)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is YITATEYGLKUNAQ-RBUQIHAASA-N. The full InChI is InChI=1S/C20H28O6S/c1-4-27-20-19(26-16(22)11-10-13(2)21)18(17(23)14(3)25-20)24-12-15-8-6-5-7-9-15/h5-9,14,17-20,23H,4,10-12H2,1-3H3/t14-,17+,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate?
[(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 396.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 67420024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).