1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C26H44O8 — CID 141301613

IUPAC1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)CCCCCCCC)C(=O)O2
InChIInChI=1S/C26H44O8/c1-3-5-7-9-11-12-14-16-18-26-25(31,17-15-13-10-8-6-4-2)32-21(27)19-24(30,23(29)34-26)20-22(28)33-26/h30-31H,3-20H2,1-2H3
InChIKeyGOLGOLWTRSKCQL-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.82
Rot. Bonds16

About 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 141301613) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

Compound Name1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
PubChem CID141301613
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Name1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)CCCCCCCC)C(=O)O2
InChIInChI=1S/C26H44O8/c1-3-5-7-9-11-12-14-16-18-26-25(31,17-15-13-10-8-6-4-2)32-21(27)19-24(30,23(29)34-26)20-22(28)33-26/h30-31H,3-20H2,1-2H3
InChIKeyGOLGOLWTRSKCQL-UHFFFAOYSA-N
XLogP4.82
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
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
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
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
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The IUPAC name of 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 141301613) is 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.
What is the SMILES notation for 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The canonical SMILES for 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1(O)CCCCCCCC)C(=O)O2.
What is the InChIKey of 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The InChIKey is GOLGOLWTRSKCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8/c1-3-5-7-9-11-12-14-16-18-26-25(31,17-15-13-10-8-6-4-2)32-21(27)19-24(30,23(29)34-26)20-22(28)33-26/h30-31H,3-20H2,1-2H3.
What are the key properties of 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 484.63 g/mol, XLogP of 4.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 141301613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).