(1'S,2S,2'R,7'R,9'R,11'R)-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-yl acetate

• ChemBase ID: 129981
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: CC1=C[C@@H]2[C@](CC1)([C@]1([C@@H](C[C@H]([C@]31CO3)O2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3
• InChI: InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1
• InChIKey: HNEGCRMUYSKRRR-IKIFYQGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,7'R,9'R,11'R)-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-yl acetate
• IUPAC Traditional name: trichodermin
• Synonyms: Trichodermin

Database IDs

• CAS Number: 4682-50-2
• PubChem SID: 162224267
• PubChem CID: 20806
• Wikipedia Title: Trichodermin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.90694
• LogD (pH = 7.4): 1.90694
• Log P: 1.90694
• Molar Refractivity: 77.0764 cm^3
• Polarizability: 31.051659 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true