(1R,2S,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

• ChemBase ID: 112229
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CC1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1C
• InChI: InChI=1S/C10H10O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h2,5-8H,3H2,1H3/t5-,6-,7-,8+/m0/s1
• InChIKey: JIYNFFGKZCOPKN-DKXJUACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
• Synonyms: METHENDIC ANHYDRIDE

Database IDs

• CAS Number: 25134-21-8
• PubChem SID: 162097442
• PubChem CID: 25147471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79425627
• LogD (pH = 7.4): 0.79425627
• Log P: 0.79425627
• Molar Refractivity: 44.973 cm^3
• Polarizability: 17.601458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223043

MP Biomedicals Rare Chemical collection