(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C11H12O — CID 98561435

IUPAC(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C=CC[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h1,3-5,7-9,11H,2,6H2/t7-,8-,9-,11+/m0/s1
InChIKeyPJKAPIZOUUVOFP-FTYOSLGDSA-N
MW160.22 g/mol
LogP1.95
Rot. Bonds

About (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 98561435) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID98561435
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C=CC[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h1,3-5,7-9,11H,2,6H2/t7-,8-,9-,11+/m0/s1
InChIKeyPJKAPIZOUUVOFP-FTYOSLGDSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
tricyclo[6.2.2.02,7]dodec-4-en-3-one
CID 123342410
(2R,11R)-tricyclo[9.4.0.02,7]pentadeca-4,8,13-triene-3,15-dione
CID 138606682
tricyclo[5.2.1.02,6]dec-8-en-4-one
CID 548712
(1S,2R,3S,6R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 157066704
bicyclo[2.2.1]hepta-2,5-diene;methane;tricyclo[6.2.1.02,7]undeca-4,9-diene
CID 157423842
(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
CID 16744401
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 98561435) is (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is O=C1C=CC[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-dien-3-one?
The InChIKey is PJKAPIZOUUVOFP-FTYOSLGDSA-N. The full InChI is InChI=1S/C11H12O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h1,3-5,7-9,11H,2,6H2/t7-,8-,9-,11+/m0/s1.
What are the key properties of (1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 160.22 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 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-dien-3-one is sourced from PubChem (CID 98561435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).