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

C12H12O2 — CID 124710424

IUPAC(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10+,11+/m0/s1
InChIKeyVVJNELUVYOGFDK-OINDSLJFSA-N
MW188.23 g/mol
LogP1.52
Rot. Bonds

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

(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 124710424) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID124710424
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10+,11+/m0/s1
InChIKeyVVJNELUVYOGFDK-OINDSLJFSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11908484
(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 12920457
(1S,7R)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 55250645
(1R,2S,7R,8R)-4-piperidin-1-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98524807
(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11019388
(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
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 13090019
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 124710424) is (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CC1=CC(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is VVJNELUVYOGFDK-OINDSLJFSA-N. The full InChI is InChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10+,11+/m0/s1.
What are the key properties of (1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 188.23 g/mol, XLogP of 1.52, 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)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 124710424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).