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

• ChemBase ID: 146428
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C1[C@@H]2C=C[C@H]1[C@@H]1[C@H]2C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
• InChI: InChI=1S/C11H10O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-4,6-7,10-11H,5H2/t6-,7+,10+,11-
• InChIKey: FQLRTGXTYFCECH-FIPCFZRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7R,8S)-tricyclo[6.2.1.0^2,^7]undeca-4,9-diene-3,6-dione
• IUPAC Traditional name: (1R,2S,7R,8S)-tricyclo[6.2.1.0^2,^7]undeca-4,9-diene-3,6-dione
• Synonyms: 1,4,4a,8a-Tetrahydro-endo-1,4-methanonaphthalene-5,8-dione; 1,4,4a,8a-四氢-内-1,4-亚甲基萘-5,8-二酮

Database IDs

• CAS Number: 51175-59-8
• MDL Number: MFCD00083094
• PubChem SID: 162240624; 24860998
• PubChem CID: 6553878

CALCULATED PROPERTIES

• Acid pKa: 18.943306
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4817511
• LogD (pH = 7.4): 1.4817511
• Log P: 1.4817511
• Molar Refractivity: 50.3182 cm^3
• Polarizability: 18.468351 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - 341800

Packaging
5 g in glass bottle