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

C10H8O5 — CID 177422646

IUPAC(1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
SMILESO=C(O)C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O5/c11-8(12)5-3-1-2-4(5)7-6(3)9(13)15-10(7)14/h1-7H,(H,11,12)/t3-,4+,5?,6-,7+
InChIKeyOHWQGWDDDVGCEM-PNYSXETKSA-N
MW208.17 g/mol
LogP-0.18
Rot. Bonds1

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

(1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid (PubChem CID 177422646) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
PubChem CID177422646
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name(1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
SMILESO=C(O)C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O5/c11-8(12)5-3-1-2-4(5)7-6(3)9(13)15-10(7)14/h1-7H,(H,11,12)/t3-,4+,5?,6-,7+
InChIKeyOHWQGWDDDVGCEM-PNYSXETKSA-N
XLogP-0.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The IUPAC name of (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid (CID 177422646) is (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid.
What is the SMILES notation for (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The canonical SMILES for (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid is O=C(O)C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The InChIKey is OHWQGWDDDVGCEM-PNYSXETKSA-N. The full InChI is InChI=1S/C10H8O5/c11-8(12)5-3-1-2-4(5)7-6(3)9(13)15-10(7)14/h1-7H,(H,11,12)/t3-,4+,5?,6-,7+.
What are the key properties of (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
(1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid is sourced from PubChem (CID 177422646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).