1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C24H40O9 — CID 141144955

IUPAC1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2
InChIInChI=1S/C24H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(29,30)32-20(26)18-22(28,21(27)33-23)17-19(25)31-23/h28-30H,2-18H2,1H3
InChIKeyAGOUCFOBBAEYHN-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.36
Rot. Bonds15

About 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 141144955) has the molecular formula C24H40O9 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

Compound Name1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
PubChem CID141144955
Molecular FormulaC24H40O9
Molecular Weight472.58 g/mol
Exact Mass472.27
IUPAC Name1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2
InChIInChI=1S/C24H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(29,30)32-20(26)18-22(28,21(27)33-23)17-19(25)31-23/h28-30H,2-18H2,1H3
InChIKeyAGOUCFOBBAEYHN-UHFFFAOYSA-N
XLogP3.36
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629672
1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
CID 140574800
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629697
1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629713
2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141021336
1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
CID 140574875
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The IUPAC name of 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 141144955) is 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.
What is the SMILES notation for 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The canonical SMILES for 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2.
What is the InChIKey of 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The InChIKey is AGOUCFOBBAEYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(29,30)32-20(26)18-22(28,21(27)33-23)17-19(25)31-23/h28-30H,2-18H2,1H3.
What are the key properties of 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 472.58 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 141144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).