(1R,2R,3R,5S,6S,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

• ChemBase ID: 140123
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@@H]2C(=O)[C@H]3[C@@H]4C1=O
• Canonical SMILES: O=C1[C@@H]2[C@@H]3[C@@H]4[C@@H]1[C@@H]1C(=O)[C@@H]2[C@H](C3)[C@H]41
• InChI: InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2/t2-,3+,4-,5+,6-,7-,8-,9-/m1/s1
• InChIKey: WTUFOKOJVXNYTJ-MFAOOUEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,5S,6S,7R,9R,10R)-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione
• IUPAC Traditional name: (1R,2R,3R,5S,6S,7R,9R,10R)-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione
• Synonyms: Pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione; 五环[5.4.0.02,6.03,10.05,9]十一烷-8,11-二酮

Database IDs

• CAS Number: 2958-72-7
• MDL Number: MFCD00213400
• PubChem SID: 24858740; 162234367
• PubChem CID: 11286746

CALCULATED PROPERTIES

• Acid pKa: 17.683695
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44038844
• LogD (pH = 7.4): 0.44038844
• Log P: 0.44038844
• Molar Refractivity: 44.3694 cm^3
• Polarizability: 17.520239 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242 °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 - 309575

Packaging
10 g in glass bottle