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

C8H12O8 — CID 87902717

IUPACacetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCC(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H12O8/c1-3(10)16-8(15)7(14)6(13)5(12)4(11)2-9/h2,4-7,11-14H,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyLFVDETIUTGXNKY-VZFHVOOUSA-N
MW236.18 g/mol
LogP-3.28
Rot. Bonds5

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

acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 87902717) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Nameacetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID87902717
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Nameacetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCC(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H12O8/c1-3(10)16-8(15)7(14)6(13)5(12)4(11)2-9/h2,4-7,11-14H,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyLFVDETIUTGXNKY-VZFHVOOUSA-N
XLogP-3.28
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-3.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate
CID 174696938
amino 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88685790
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 21477324
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
CID 22790541
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069

Frequently Asked Questions

What is the IUPAC name of acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 87902717) is acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is CC(=O)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is LFVDETIUTGXNKY-VZFHVOOUSA-N. The full InChI is InChI=1S/C8H12O8/c1-3(10)16-8(15)7(14)6(13)5(12)4(11)2-9/h2,4-7,11-14H,1H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 236.18 g/mol, XLogP of -3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 87902717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).