tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate

C12H22O5 — CID 129072334

IUPACtert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate
SMILESCO[C@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](C)OC
InChIInChI=1S/C12H22O5/c1-8(15-5)11(16-6)9(13)7-10(14)17-12(2,3)4/h8,11H,7H2,1-6H3/t8-,11+/m1/s1
InChIKeyHWKMCUFFZFQQMW-KCJUWKMLSA-N
MW246.30 g/mol
LogP1.34
Rot. Bonds6

About tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate

tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate (PubChem CID 129072334) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate
PubChem CID129072334
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nametert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate
SMILESCO[C@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](C)OC
InChIInChI=1S/C12H22O5/c1-8(15-5)11(16-6)9(13)7-10(14)17-12(2,3)4/h8,11H,7H2,1-6H3/t8-,11+/m1/s1
InChIKeyHWKMCUFFZFQQMW-KCJUWKMLSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate?
The IUPAC name of tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate (CID 129072334) is tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate?
The canonical SMILES for tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate is CO[C@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](C)OC.
What is the InChIKey of tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate?
The InChIKey is HWKMCUFFZFQQMW-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(15-5)11(16-6)9(13)7-10(14)17-12(2,3)4/h8,11H,7H2,1-6H3/t8-,11+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate?
tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate has a molecular weight of 246.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate is sourced from PubChem (CID 129072334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).