benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C13H16O7 — CID 140997217

IUPACbenzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O7/c14-6-9(15)10(16)11(17)12(18)13(19)20-7-8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11-,12+/m1/s1
InChIKeyWFZOFLXHKAFEDZ-KXNHARMFSA-N
MW284.26 g/mol
LogP-1.63
Rot. Bonds7

About benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate

benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 140997217) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID140997217
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namebenzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O7/c14-6-9(15)10(16)11(17)12(18)13(19)20-7-8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11-,12+/m1/s1
InChIKeyWFZOFLXHKAFEDZ-KXNHARMFSA-N
XLogP-1.63
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate
CID 163839906
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 2-formylpentanoate
CID 173416593
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
CID 140545163
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 140997217) is benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate is O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is WFZOFLXHKAFEDZ-KXNHARMFSA-N. The full InChI is InChI=1S/C13H16O7/c14-6-9(15)10(16)11(17)12(18)13(19)20-7-8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11-,12+/m1/s1.
What are the key properties of benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 284.26 g/mol, XLogP of -1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 140997217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).