methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate

C18H32O5S — CID 71250424

IUPACmethyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate
SMILESCCS[C@]1(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](C)[C@@H](CC)OC(C)=O)O1
InChIInChI=1S/C18H32O5S/c1-8-15(22-14(6)19)13(5)16-12(4)11(3)10-18(23-16,24-9-2)17(20)21-7/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15-,16?,18+/m1/s1
InChIKeyIKAAVJWYIOVQPO-FEKOGZOWSA-N
MW360.52 g/mol
LogP3.65
Rot. Bonds7

About methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate

methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate (PubChem CID 71250424) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate
PubChem CID71250424
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Namemethyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate
SMILESCCS[C@]1(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](C)[C@@H](CC)OC(C)=O)O1
InChIInChI=1S/C18H32O5S/c1-8-15(22-14(6)19)13(5)16-12(4)11(3)10-18(23-16,24-9-2)17(20)21-7/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15-,16?,18+/m1/s1
InChIKeyIKAAVJWYIOVQPO-FEKOGZOWSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate (CID 71250424) is methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate is CCS[C@]1(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](C)[C@@H](CC)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate?
The InChIKey is IKAAVJWYIOVQPO-FEKOGZOWSA-N. The full InChI is InChI=1S/C18H32O5S/c1-8-15(22-14(6)19)13(5)16-12(4)11(3)10-18(23-16,24-9-2)17(20)21-7/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15-,16?,18+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate?
methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate has a molecular weight of 360.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 71250424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).