(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C9H8O6 — CID 3080111

IUPAC(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C9H8O6/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyGQOKHYKFPZJCCC-UKFBFLRUSA-N
MW212.16 g/mol
LogP-0.83
Rot. Bonds1

About (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 3080111) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID3080111
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C9H8O6/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyGQOKHYKFPZJCCC-UKFBFLRUSA-N
XLogP-0.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 3080111) is (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is GQOKHYKFPZJCCC-UKFBFLRUSA-N. The full InChI is InChI=1S/C9H8O6/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1.
What are the key properties of (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 212.16 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 3080111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).