(2'R,7'R,9'R,10'R,11'S)-10',11'-bis(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate

• ChemBase ID: 131173
• Molecular Formular: C21H28O8
• Molecular Mass: 408.44222
• Monoisotopic Mass: 408.17841786
• SMILES: CC1=C[C@@H]2[C@](CC1)(C1([C@@H]([C@H]([C@H](C31CO3)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1C3(C2(C)[C@H](OC(=O)C)[C@H]1OC(=O)C)CO3)C
• InChI: InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19?,20-,21?/m1/s1
• InChIKey: YWQOKOBRSAAKTG-FWZBCBKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,7'R,9'R,10'R,11'S)-10',11'-bis(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: (2'R,7'R,9'R,10'R,11'S)-10',11'-bis(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• Synonyms: 3α,4β,15-Triacetoxy-12,13-epoxytrichothec-9-ene; 3α-Acetyldiacetoxyscirpenol; 三乙酰基藨镰刀菌烯三醇; 3α-乙酰二乙酰氧基藨镰刀菌烯醇

Database IDs

• CAS Number: 4297-61-4
• PubChem SID: 162225451
• PubChem CID: 71308398

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.818125
• LogD (pH = 7.4): 0.818125
• Log P: 0.818125
• Molar Refractivity: 98.2512 cm^3
• Polarizability: 40.07462 Å^3
• Polar Surface Area: 100.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YD0114500
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1