(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

C11H12O2 — CID 10535270

IUPAC(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-2,6-7,10-11H,3-5H2/t6-,7+,10+,11-
InChIKeyXJXQAAPFDMNNOS-FIPCFZRWSA-N
MW176.21 g/mol
LogP1.36
Rot. Bonds

About (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (PubChem CID 10535270) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
PubChem CID10535270
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-2,6-7,10-11H,3-5H2/t6-,7+,10+,11-
InChIKeyXJXQAAPFDMNNOS-FIPCFZRWSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.36
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 (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The IUPAC name of (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (CID 10535270) is (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is O=C1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The InChIKey is XJXQAAPFDMNNOS-FIPCFZRWSA-N. The full InChI is InChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-2,6-7,10-11H,3-5H2/t6-,7+,10+,11-.
What are the key properties of (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione has a molecular weight of 176.21 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is sourced from PubChem (CID 10535270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).