6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile

C9H7NO7 — CID 140713591

IUPAC6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile
SMILESN#CC12COC(=O)CC(O)(CC(=O)O1)C(=O)O2
InChIInChI=1S/C9H7NO7/c10-3-9-4-15-5(11)1-8(14,7(13)17-9)2-6(12)16-9/h14H,1-2,4H2
InChIKeyFFVLHQSYMCYVJE-UHFFFAOYSA-N
MW241.15 g/mol
LogP-1.63
Rot. Bonds

About 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile

6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile (PubChem CID 140713591) has the molecular formula C9H7NO7 and a molecular weight of 241.15 g/mol. Its IUPAC name is 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile
PubChem CID140713591
Molecular FormulaC9H7NO7
Molecular Weight241.15 g/mol
Exact Mass241.02
IUPAC Name6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile
SMILESN#CC12COC(=O)CC(O)(CC(=O)O1)C(=O)O2
InChIInChI=1S/C9H7NO7/c10-3-9-4-15-5(11)1-8(14,7(13)17-9)2-6(12)16-9/h14H,1-2,4H2
InChIKeyFFVLHQSYMCYVJE-UHFFFAOYSA-N
XLogP-1.63
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
CID 172689316
2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141021336
5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
CID 139988697
5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
CID 140574767
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685
2-amino-1,6-dihydroxy-2-(hydroxymethyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 154680740
(1Z)-6-hydroxy-4,8,12-trioxo-3,9,11-trioxabicyclo[4.4.2]dodec-1-ene-2-carboxamide
CID 142590932
(1Z)-6-hydroxy-3,9,10-trioxabicyclo[4.3.2]undec-1-ene-4,8,11-trione
CID 141318999
4,4-diaminooxolan-2-one
CID 123435745
9-hydroxy-2,6,12,13-tetraoxa-5-azatricyclo[7.3.2.11,5]pentadecane-7,11,14,15-tetrone
CID 141069897
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile?
The IUPAC name of 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile (CID 140713591) is 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile.
What is the SMILES notation for 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile?
The canonical SMILES for 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile is N#CC12COC(=O)CC(O)(CC(=O)O1)C(=O)O2.
What is the InChIKey of 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile?
The InChIKey is FFVLHQSYMCYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO7/c10-3-9-4-15-5(11)1-8(14,7(13)17-9)2-6(12)16-9/h14H,1-2,4H2.
What are the key properties of 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile?
6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile has a molecular weight of 241.15 g/mol, XLogP of -1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile is sourced from PubChem (CID 140713591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).