(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one

C9H10O — CID 11083933

IUPAC(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one
SMILESO=C1C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O/c10-8-4-7-5-1-2-6(3-5)9(7)8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyZHWRWUYPONZDQY-AYHNYZOXSA-N
MW134.18 g/mol
LogP1.40
Rot. Bonds

About (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one

(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one (PubChem CID 11083933) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one
PubChem CID11083933
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one
SMILESO=C1C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O/c10-8-4-7-5-1-2-6(3-5)9(7)8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyZHWRWUYPONZDQY-AYHNYZOXSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.40
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 (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one?
The IUPAC name of (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one (CID 11083933) is (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one.
What is the SMILES notation for (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one?
The canonical SMILES for (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one is O=C1C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one?
The InChIKey is ZHWRWUYPONZDQY-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H10O/c10-8-4-7-5-1-2-6(3-5)9(7)8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1.
What are the key properties of (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one?
(1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one has a molecular weight of 134.18 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-tricyclo[4.2.1.02,5]non-7-en-3-one is sourced from PubChem (CID 11083933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).