(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one

C11H14O — CID 122234156

IUPAC(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h4-5,7-9,11H,1-3,6H2/t7-,8+,9+,11-/m0/s1
InChIKeyYINCMLNASBORJF-SJQPAMGKSA-N
MW162.23 g/mol
LogP2.18
Rot. Bonds

About (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one

(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 122234156) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID122234156
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h4-5,7-9,11H,1-3,6H2/t7-,8+,9+,11-/m0/s1
InChIKeyYINCMLNASBORJF-SJQPAMGKSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one (CID 122234156) is (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one is O=C1CCC[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is YINCMLNASBORJF-SJQPAMGKSA-N. The full InChI is InChI=1S/C11H14O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h4-5,7-9,11H,1-3,6H2/t7-,8+,9+,11-/m0/s1.
What are the key properties of (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 162.23 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 122234156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).