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

C20H32O11 — CID 146015197

IUPAC[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC1(CO)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C20H32O11/c1-2-3-4-5-6-7-8-9-10-16(24)30-20(13-23)19(27)29-14(11-21)17(25)28-15(12-22)18(26)31-20/h14-15,21-23H,2-13H2,1H3
InChIKeySXNRALDGVHTAMH-UHFFFAOYSA-N
MW448.47 g/mol
LogP0.11
Rot. Bonds13

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

[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate (PubChem CID 146015197) has the molecular formula C20H32O11 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate.

Molecular Properties

Compound Name[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate
PubChem CID146015197
Molecular FormulaC20H32O11
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC1(CO)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C20H32O11/c1-2-3-4-5-6-7-8-9-10-16(24)30-20(13-23)19(27)29-14(11-21)17(25)28-15(12-22)18(26)31-20/h14-15,21-23H,2-13H2,1H3
InChIKeySXNRALDGVHTAMH-UHFFFAOYSA-N
XLogP0.11
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione
CID 139787802
3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
CID 139880028
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 78392981
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
heptanoyl octaneperoxoate
CID 142686679
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388

Frequently Asked Questions

What is the IUPAC name of [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate?
The IUPAC name of [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate (CID 146015197) is [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate.
What is the SMILES notation for [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate?
The canonical SMILES for [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate is CCCCCCCCCCC(=O)OC1(CO)OC(=O)C(CO)OC(=O)C(CO)OC1=O.
What is the InChIKey of [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate?
The InChIKey is SXNRALDGVHTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O11/c1-2-3-4-5-6-7-8-9-10-16(24)30-20(13-23)19(27)29-14(11-21)17(25)28-15(12-22)18(26)31-20/h14-15,21-23H,2-13H2,1H3.
What are the key properties of [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate?
[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate has a molecular weight of 448.47 g/mol, XLogP of 0.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate is sourced from PubChem (CID 146015197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).