3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal

C12H18O9 — CID 174490725

IUPAC3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
SMILESCC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)C=O
InChIInChI=1S/C12H18O9/c1-5(14)9(18)10(19)12(21,7(3)16)11(20,6(2)15)8(17)4-13/h4,8-10,17-21H,1-3H3
InChIKeyTWUFWPMMQHLJIN-UHFFFAOYSA-N
MW306.27 g/mol
LogP-3.50
Rot. Bonds8

About 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal

3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal (PubChem CID 174490725) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal.

Molecular Properties

Compound Name3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
PubChem CID174490725
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
SMILESCC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)C=O
InChIInChI=1S/C12H18O9/c1-5(14)9(18)10(19)12(21,7(3)16)11(20,6(2)15)8(17)4-13/h4,8-10,17-21H,1-3H3
InChIKeyTWUFWPMMQHLJIN-UHFFFAOYSA-N
XLogP-3.50
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-3.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
CID 141451459
5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
CID 174678786
N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
CID 22842147
2,3-dihydroxy-3-methylbutanal
CID 71391745
3-oxo-2-sulfanylbutanal
CID 18759412
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
CID 175173616
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
2-formyl-3-oxobutanamide
CID 45085336
2-acetyl-3-oxobutanal;rhodium
CID 175459599
(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal
CID 141485271

Frequently Asked Questions

What is the IUPAC name of 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The IUPAC name of 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal (CID 174490725) is 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal.
What is the SMILES notation for 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The canonical SMILES for 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal is CC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)C=O.
What is the InChIKey of 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The InChIKey is TWUFWPMMQHLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9/c1-5(14)9(18)10(19)12(21,7(3)16)11(20,6(2)15)8(17)4-13/h4,8-10,17-21H,1-3H3.
What are the key properties of 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal has a molecular weight of 306.27 g/mol, XLogP of -3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal is sourced from PubChem (CID 174490725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).