5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione

C11H16O8 — CID 174678786

IUPAC5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
SMILESCC(=O)C(=O)C(O)C(O)(C(C)=O)C(O)C(O)C(C)=O
InChIInChI=1S/C11H16O8/c1-4(12)7(15)9(17)11(19,6(3)14)10(18)8(16)5(2)13/h7,9-10,15,17-19H,1-3H3
InChIKeyYAEWIMYSBGTFFV-UHFFFAOYSA-N
MW276.24 g/mol
LogP-2.86
Rot. Bonds7

About 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione

5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione (PubChem CID 174678786) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione.

Molecular Properties

Compound Name5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
PubChem CID174678786
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
SMILESCC(=O)C(=O)C(O)C(O)(C(C)=O)C(O)C(O)C(C)=O
InChIInChI=1S/C11H16O8/c1-4(12)7(15)9(17)11(19,6(3)14)10(18)8(16)5(2)13/h7,9-10,15,17-19H,1-3H3
InChIKeyYAEWIMYSBGTFFV-UHFFFAOYSA-N
XLogP-2.86
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
CID 154634441
(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
CID 141228863
N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
CID 22842147
3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
CID 174490725
(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
CID 141451459
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
CID 142634818
3-hydroxy-4-methoxypentan-2-one
CID 100919894
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
CID 175173616
(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
CID 23517313
(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
CID 14159388

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione?
The IUPAC name of 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione (CID 174678786) is 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione.
What is the SMILES notation for 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione?
The canonical SMILES for 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione is CC(=O)C(=O)C(O)C(O)(C(C)=O)C(O)C(O)C(C)=O.
What is the InChIKey of 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione?
The InChIKey is YAEWIMYSBGTFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-4(12)7(15)9(17)11(19,6(3)14)10(18)8(16)5(2)13/h7,9-10,15,17-19H,1-3H3.
What are the key properties of 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione?
5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione has a molecular weight of 276.24 g/mol, XLogP of -2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione is sourced from PubChem (CID 174678786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).