methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

C13H20O7S2 — CID 158382344

IUPACmethyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCOC(=O)[C@H](CS)CC(=O)C(C)(C)SC(=O)OCOC(C)=O
InChIInChI=1S/C13H20O7S2/c1-8(14)19-7-20-12(17)22-13(2,3)10(15)5-9(6-21)11(16)18-4/h9,21H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyLDCNWZDVFOYJDV-VIFPVBQESA-N
MW352.43 g/mol
LogP1.83
Rot. Bonds8

About methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (PubChem CID 158382344) has the molecular formula C13H20O7S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
PubChem CID158382344
Molecular FormulaC13H20O7S2
Molecular Weight352.43 g/mol
Exact Mass352.07
IUPAC Namemethyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCOC(=O)[C@H](CS)CC(=O)C(C)(C)SC(=O)OCOC(C)=O
InChIInChI=1S/C13H20O7S2/c1-8(14)19-7-20-12(17)22-13(2,3)10(15)5-9(6-21)11(16)18-4/h9,21H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyLDCNWZDVFOYJDV-VIFPVBQESA-N
XLogP1.83
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The IUPAC name of methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (CID 158382344) is methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.
What is the SMILES notation for methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The canonical SMILES for methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is COC(=O)[C@H](CS)CC(=O)C(C)(C)SC(=O)OCOC(C)=O.
What is the InChIKey of methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The InChIKey is LDCNWZDVFOYJDV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20O7S2/c1-8(14)19-7-20-12(17)22-13(2,3)10(15)5-9(6-21)11(16)18-4/h9,21H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate has a molecular weight of 352.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is sourced from PubChem (CID 158382344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).