6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate

C13H22O6 — CID 11219551

IUPAC6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate
SMILESCC(C)OC(=O)[C@@H](O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8,10,15H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyXAGYMYNZXLGIFF-JTQLQIEISA-N
MW274.31 g/mol
LogP0.99
Rot. Bonds6

About 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate

6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate (PubChem CID 11219551) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate
PubChem CID11219551
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate
SMILESCC(C)OC(=O)[C@@H](O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8,10,15H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyXAGYMYNZXLGIFF-JTQLQIEISA-N
XLogP0.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate (CID 11219551) is 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate is CC(C)OC(=O)[C@@H](O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate?
The InChIKey is XAGYMYNZXLGIFF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8,10,15H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate?
6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate has a molecular weight of 274.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate is sourced from PubChem (CID 11219551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).