(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: 153331
• Molecular Formular: C19H26O6
• Molecular Mass: 350.40614
• Monoisotopic Mass: 350.17293855
• SMILES: CC1=C[C@@H]2[C@](CC1)(C1([C@@H](C[C@H](C31CO3)O2)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)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-UXTIUTFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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: (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
• Synonyms: 4β,15-Diacetoxy-12,13-epoxytrichothec-9-ene; Compound A-2; 4,15-Diacetylverrucarol; 4β,15-二乙酰氧基-12,13-环氧基单端孢霉-9-烯; 化合物 A-2; 4,15-二乙酰基疣孢菌醇

Database IDs

• CAS Number: 2198-94-9
• PubChem SID: 162247470
• PubChem CID: 71311643

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

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-36/37/38
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330-H335
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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 2
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C19H26O6