(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal

C12H18O7 — CID 154634441

IUPAC(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
SMILESCC(=O)C[C@@H](C=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C12H18O7/c1-6(14)4-9(5-13)12(19,8(3)16)11(18)10(17)7(2)15/h5,9-11,17-19H,4H2,1-3H3/t9-,10?,11+,12-/m0/s1
InChIKeyLGBKLNNJYUXINC-BEZGRXCVSA-N
MW274.27 g/mol
LogP-1.59
Rot. Bonds8

About (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal

(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal (PubChem CID 154634441) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal.

Molecular Properties

Compound Name(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
PubChem CID154634441
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
SMILESCC(=O)C[C@@H](C=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C12H18O7/c1-6(14)4-9(5-13)12(19,8(3)16)11(18)10(17)7(2)15/h5,9-11,17-19H,4H2,1-3H3/t9-,10?,11+,12-/m0/s1
InChIKeyLGBKLNNJYUXINC-BEZGRXCVSA-N
XLogP-1.59
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
CID 174490725
5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
CID 174678786
2-acetyl-4-oxopentanal
CID 87449777
(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
CID 141451459
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
2-(3-oxobutanoyl)propanedial
CID 57284293
3-acetylhexane-2,5-dione;titanium
CID 87654049
(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
CID 87695330
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal?
The IUPAC name of (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal (CID 154634441) is (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal.
What is the SMILES notation for (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal?
The canonical SMILES for (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal is CC(=O)C[C@@H](C=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O.
What is the InChIKey of (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal?
The InChIKey is LGBKLNNJYUXINC-BEZGRXCVSA-N. The full InChI is InChI=1S/C12H18O7/c1-6(14)4-9(5-13)12(19,8(3)16)11(18)10(17)7(2)15/h5,9-11,17-19H,4H2,1-3H3/t9-,10?,11+,12-/m0/s1.
What are the key properties of (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal?
(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal has a molecular weight of 274.27 g/mol, XLogP of -1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal is sourced from PubChem (CID 154634441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).