[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate

C21H36O9 — CID 16736546

IUPAC[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate
SMILESCCCC(=O)OC(C(=O)CCC)(C(=O)CCC)[C@@](O)(C(=O)CCC)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H36O9/c1-5-9-15(24)20(29,19(28)14(23)13-22)21(16(25)10-6-2,17(26)11-7-3)30-18(27)12-8-4/h14,19,22-23,28-29H,5-13H2,1-4H3/t14-,19+,20-/m1/s1
InChIKeyZCKUPMGXFCLYQN-VOBQZIQPSA-N
MW432.51 g/mol
LogP0.62
Rot. Bonds16

About [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate

[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate (PubChem CID 16736546) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate.

Molecular Properties

Compound Name[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate
PubChem CID16736546
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate
SMILESCCCC(=O)OC(C(=O)CCC)(C(=O)CCC)[C@@](O)(C(=O)CCC)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H36O9/c1-5-9-15(24)20(29,19(28)14(23)13-22)21(16(25)10-6-2,17(26)11-7-3)30-18(27)12-8-4/h14,19,22-23,28-29H,5-13H2,1-4H3/t14-,19+,20-/m1/s1
InChIKeyZCKUPMGXFCLYQN-VOBQZIQPSA-N
XLogP0.62
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate?
The IUPAC name of [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate (CID 16736546) is [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate.
What is the SMILES notation for [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate?
The canonical SMILES for [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate is CCCC(=O)OC(C(=O)CCC)(C(=O)CCC)[C@@](O)(C(=O)CCC)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate?
The InChIKey is ZCKUPMGXFCLYQN-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H36O9/c1-5-9-15(24)20(29,19(28)14(23)13-22)21(16(25)10-6-2,17(26)11-7-3)30-18(27)12-8-4/h14,19,22-23,28-29H,5-13H2,1-4H3/t14-,19+,20-/m1/s1.
What are the key properties of [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate?
[(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate has a molecular weight of 432.51 g/mol, XLogP of 0.62, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-5-butanoyl-6-hydroxy-4,7-dioxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]decan-5-yl] butanoate is sourced from PubChem (CID 16736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).