[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate

C13H16O3 — CID 10082275

IUPAC[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
SMILES[2H][C@H]([C@H](C)OC(=O)c1ccccc1)[C@H]([2H])C(C)=O
InChIInChI=1S/C13H16O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1/i8D,9D/t8-,9-,11-
InChIKeyXEYHBFFMDNLBAU-DSTLDNARSA-N
MW222.28 g/mol
LogP2.60
Rot. Bonds5

About [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate

[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate (PubChem CID 10082275) has the molecular formula C13H16O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
PubChem CID10082275
Molecular FormulaC13H16O3
Molecular Weight222.28 g/mol
Exact Mass222.12
IUPAC Name[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
SMILES[2H][C@H]([C@H](C)OC(=O)c1ccccc1)[C@H]([2H])C(C)=O
InChIInChI=1S/C13H16O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1/i8D,9D/t8-,9-,11-
InChIKeyXEYHBFFMDNLBAU-DSTLDNARSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10013804
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate?
The IUPAC name of [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate (CID 10082275) is [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate?
The canonical SMILES for [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate is [2H][C@H]([C@H](C)OC(=O)c1ccccc1)[C@H]([2H])C(C)=O.
What is the InChIKey of [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate?
The InChIKey is XEYHBFFMDNLBAU-DSTLDNARSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1/i8D,9D/t8-,9-,11-.
What are the key properties of [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate?
[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate is sourced from PubChem (CID 10082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).