[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate

C14H24O6 — CID 122233464

IUPAC[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
SMILESC[C@H](CC(=O)OC(C)(C)C)OC(=O)/C=C/[C@@H](O)[C@H](C)O
InChIInChI=1S/C14H24O6/c1-9(8-13(18)20-14(3,4)5)19-12(17)7-6-11(16)10(2)15/h6-7,9-11,15-16H,8H2,1-5H3/b7-6+/t9-,10+,11-/m1/s1
InChIKeyNEPOPJLOVMGJGW-VONSALPUSA-N
MW288.34 g/mol
LogP0.95
Rot. Bonds6

About [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate

[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate (PubChem CID 122233464) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate.

Molecular Properties

Compound Name[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
PubChem CID122233464
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
SMILESC[C@H](CC(=O)OC(C)(C)C)OC(=O)/C=C/[C@@H](O)[C@H](C)O
InChIInChI=1S/C14H24O6/c1-9(8-13(18)20-14(3,4)5)19-12(17)7-6-11(16)10(2)15/h6-7,9-11,15-16H,8H2,1-5H3/b7-6+/t9-,10+,11-/m1/s1
InChIKeyNEPOPJLOVMGJGW-VONSALPUSA-N
XLogP0.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate?
The IUPAC name of [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate (CID 122233464) is [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate.
What is the SMILES notation for [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate?
The canonical SMILES for [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate is C[C@H](CC(=O)OC(C)(C)C)OC(=O)/C=C/[C@@H](O)[C@H](C)O.
What is the InChIKey of [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate?
The InChIKey is NEPOPJLOVMGJGW-VONSALPUSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(8-13(18)20-14(3,4)5)19-12(17)7-6-11(16)10(2)15/h6-7,9-11,15-16H,8H2,1-5H3/b7-6+/t9-,10+,11-/m1/s1.
What are the key properties of [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate?
[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate is sourced from PubChem (CID 122233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).