[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate

C21H30O15 — CID 155701938

IUPAC[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate
SMILESCCCC(=O)OC1(CO)OC(=O)C(CO)(OC(=O)CCC)OC(=O)C(CO)(OC(=O)CCC)OC1=O
InChIInChI=1S/C21H30O15/c1-4-7-13(25)31-19(10-22)16(28)35-21(12-24,33-15(27)9-6-3)18(30)36-20(11-23,17(29)34-19)32-14(26)8-5-2/h22-24H,4-12H2,1-3H3
InChIKeyIXIXHSBDFXICBH-UHFFFAOYSA-N
MW522.46 g/mol
LogP-1.27
Rot. Bonds12

About [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate

[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate (PubChem CID 155701938) has the molecular formula C21H30O15 and a molecular weight of 522.46 g/mol. Its IUPAC name is [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate.

Molecular Properties

Compound Name[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate
PubChem CID155701938
Molecular FormulaC21H30O15
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Name[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate
SMILESCCCC(=O)OC1(CO)OC(=O)C(CO)(OC(=O)CCC)OC(=O)C(CO)(OC(=O)CCC)OC1=O
InChIInChI=1S/C21H30O15/c1-4-7-13(25)31-19(10-22)16(28)35-21(12-24,33-15(27)9-6-3)18(30)36-20(11-23,17(29)34-19)32-14(26)8-5-2/h22-24H,4-12H2,1-3H3
InChIKeyIXIXHSBDFXICBH-UHFFFAOYSA-N
XLogP-1.27
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Triglyceride alcohol
CID 129670250
Methoxytriglyceride
CID 129725228
Dihydroxy-triglyceride
CID 129727152
2,2,3-Triacetyloxypropanoic acid
CID 91232733
(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159524
Ethanol formate propionate butyrate acetate formate
CID 129717631
Trihydroxy triglyceride
CID 129725316
(3R,5S,6S)-3-[(1S)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134975618
2-(2,3-Dihydroxypropanoyloxy)propan-2-yl 2,3-dihydroxypropanoate
CID 23094322
2,2,3-Triacetyloxybutanoic acid
CID 23304116
Ethyl 2,2-diethoxy-3-hydroxybutanoate
CID 56980114
1-Ethoxyethyl 3-hydroxy-2-methoxybutanoate
CID 57012603

Frequently Asked Questions

What is the IUPAC name of [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate?
The IUPAC name of [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate (CID 155701938) is [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate.
What is the SMILES notation for [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate?
The canonical SMILES for [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate is CCCC(=O)OC1(CO)OC(=O)C(CO)(OC(=O)CCC)OC(=O)C(CO)(OC(=O)CCC)OC1=O.
What is the InChIKey of [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate?
The InChIKey is IXIXHSBDFXICBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O15/c1-4-7-13(25)31-19(10-22)16(28)35-21(12-24,33-15(27)9-6-3)18(30)36-20(11-23,17(29)34-19)32-14(26)8-5-2/h22-24H,4-12H2,1-3H3.
What are the key properties of [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate?
[5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate has a molecular weight of 522.46 g/mol, XLogP of -1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-di(butanoyloxy)-2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] butanoate is sourced from PubChem (CID 155701938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).