(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate

• ChemBase ID: 157217
• Molecular Formular: C19H26O8
• Molecular Mass: 382.40494
• Monoisotopic Mass: 382.16276779
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)OC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
• InChI: InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
• InChIKey: TVZHDVCTOCZDNE-WVJYZQHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC Traditional name: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• Synonyms: 4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene; 8-Hydroxydiacetoxyscirpenol; NEO; Neosolaniol from Fusarium sp.; Neosolaniol; 4β,15-二乙酰氧基-3α,8α-二羟基-12,13-环氧单端孢霉-9-烯; 8-羟基二乙酰氧基草镰刀菌烯醇; 新茄病镰刀菌烯醇; 新茄病镰刀菌烯醇

Database IDs

• CAS Number: 36519-25-2
• MDL Number: MFCD16661260
• PubChem SID: 162251354
• PubChem CID: 13818797

CALCULATED PROPERTIES

• Acid pKa: 13.059188
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8538115
• LogD (pH = 7.4): -0.8538124
• Log P: -0.85381144
• Molar Refractivity: 90.6152 cm^3
• Polarizability: 36.895115 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YD0080000
• 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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C19H26O8