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

• ChemBase ID: 126940
• Molecular Formular: C19H26O6
• Molecular Mass: 350.40614
• Monoisotopic Mass: 350.17293855
• SMILES: CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)C)[C@]1(C)[C@@]12CO1
• Canonical SMILES: CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)C1)CO3)C
• InChI: InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m1/s1
• InChIKey: CVJVDRZXGYXIET-UPGMHYFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,7'R,9'R,11'R)-11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC Traditional name: diacetylverrucarol
• Synonyms: 12,13-Epoxy-trichothec-9-ene-4,15-diol diacetate; 4,15-Diacetylverrucarol; Antibiotic A 2; Di-O-acetylverrucarol; Diacetylverrucarol

Database IDs

• CAS Number: 2198-94-9
• PubChem SID: 162221266
• PubChem CID: 14218252
• Chemspider ID: 10216221
• Wikipedia Title: Diacetylverrucarol

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0672942
• LogD (pH = 7.4): 1.0672942
• Log P: 1.0672942
• Molar Refractivity: 88.0026 cm^3
• Polarizability: 35.553425 Å^3
• Polar Surface Area: 74.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R