(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C11H10O2 — CID 98073639

IUPAC(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C11H10O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-4,6-7,10-11H,5H2/t6-,7-,10-,11+/m0/s1
InChIKeyFQLRTGXTYFCECH-AGNRWKBWSA-N
MW174.20 g/mol
LogP1.13
Rot. Bonds

About (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 98073639) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID98073639
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C11H10O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-4,6-7,10-11H,5H2/t6-,7-,10-,11+/m0/s1
InChIKeyFQLRTGXTYFCECH-AGNRWKBWSA-N
XLogP1.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 98073639) is (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is FQLRTGXTYFCECH-AGNRWKBWSA-N. The full InChI is InChI=1S/C11H10O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-4,6-7,10-11H,5H2/t6-,7-,10-,11+/m0/s1.
What are the key properties of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 174.20 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 98073639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).