[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate

C12H16O10 — CID 57346805

IUPAC[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC[C@@H](O)[C@H](OC(=O)C(C)=O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C12H16O10/c1-5(14)11(19)21-4-8(17)10(9(18)7(16)3-13)22-12(20)6(2)15/h3,7-10,16-18H,4H2,1-2H3/t7-,8+,9+,10-/m0/s1
InChIKeyJJUONCSWUJTFLL-JLIMGVALSA-N
MW320.25 g/mol
LogP-3.10
Rot. Bonds9

About [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate

[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate (PubChem CID 57346805) has the molecular formula C12H16O10 and a molecular weight of 320.25 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
PubChem CID57346805
Molecular FormulaC12H16O10
Molecular Weight320.25 g/mol
Exact Mass320.07
IUPAC Name[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC[C@@H](O)[C@H](OC(=O)C(C)=O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C12H16O10/c1-5(14)11(19)21-4-8(17)10(9(18)7(16)3-13)22-12(20)6(2)15/h3,7-10,16-18H,4H2,1-2H3/t7-,8+,9+,10-/m0/s1
InChIKeyJJUONCSWUJTFLL-JLIMGVALSA-N
XLogP-3.10
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-3.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 158552772
[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
CID 87395741
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 163029223
(4R)-4-aminooxy-2,3,5-trihydroxyheptanal
CID 118983712
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
2,3,4-trihydroxy-5-methylsulfanylpentanal
CID 5460328
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate?
The IUPAC name of [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate (CID 57346805) is [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate is CC(=O)C(=O)OC[C@@H](O)[C@H](OC(=O)C(C)=O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate?
The InChIKey is JJUONCSWUJTFLL-JLIMGVALSA-N. The full InChI is InChI=1S/C12H16O10/c1-5(14)11(19)21-4-8(17)10(9(18)7(16)3-13)22-12(20)6(2)15/h3,7-10,16-18H,4H2,1-2H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate?
[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate has a molecular weight of 320.25 g/mol, XLogP of -3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate is sourced from PubChem (CID 57346805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).