8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

C10H12O7 — CID 67784365

IUPAC8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
SMILESO=C(O)C1CC2CCC(C(=O)O)(O2)C1C(=O)O
InChIInChI=1S/C10H12O7/c11-7(12)5-3-4-1-2-10(17-4,9(15)16)6(5)8(13)14/h4-6H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyPOXWCJLFEMJSQM-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.21
Rot. Bonds3

About 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid (PubChem CID 67784365) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
PubChem CID67784365
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
SMILESO=C(O)C1CC2CCC(C(=O)O)(O2)C1C(=O)O
InChIInChI=1S/C10H12O7/c11-7(12)5-3-4-1-2-10(17-4,9(15)16)6(5)8(13)14/h4-6H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyPOXWCJLFEMJSQM-UHFFFAOYSA-N
XLogP-0.21
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
Cinatrin D
CID 122372552
(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid
CID 156580435
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
Pentaric acid, 2-decyl-3-C-carboxy-2-deoxy-, 1,4-lactone
CID 15560547
2-(Oxan-2-yl)oxolane-2-carboxylic acid
CID 132372848
Glucose tricarboxylic acid
CID 129716621
Sucrose tricarboxylic acid
CID 129727721
(2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylic acid
CID 10634025
methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate
CID 23631143

Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid?
The IUPAC name of 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid (CID 67784365) is 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid?
The canonical SMILES for 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid is O=C(O)C1CC2CCC(C(=O)O)(O2)C1C(=O)O.
What is the InChIKey of 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid?
The InChIKey is POXWCJLFEMJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c11-7(12)5-3-4-1-2-10(17-4,9(15)16)6(5)8(13)14/h4-6H,1-3H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid?
8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid has a molecular weight of 244.20 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 67784365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).