(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl (2H3)acetate

• ChemBase ID: 157153
• Molecular Formular: C17H22O7
• Molecular Mass: 338.35238
• Monoisotopic Mass: 338.13655304
• SMILES: CC(=O)O[C@@H]1C[C@]2([C@@]3([C@@H]1O[C@H]1[C@@]2([C@@H](C(=O)C(=C1)C)O)CO)CO3)C
• Canonical SMILES: OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1OC(=O)C)CO3
• InChI: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
• InChIKey: ADFIQZBYNGPCGY-HTJQZXIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-10'-yl (^2H₃)acetate
• IUPAC Traditional name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-10'-yl (^2H₃)acetate
• Synonyms: 15-Acetylvomitoxin; 3-d3-AcDON; 3-Acetyl-d3-deoxynivalenol solution; 3-乙酰-d3-脱氧雪腐镰刀菌烯醇 溶液

Database IDs

• CAS Number: 876926-22-6
• EC Number: 200-835-2
• MDL Number: MFCD08702641
• PubChem SID: 24860923; 162251290
• PubChem CID: 16212214

CALCULATED PROPERTIES

• Acid pKa: 12.749203
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5275715
• LogD (pH = 7.4): -0.5275734
• Log P: -0.5275715
• Molar Refractivity: 80.7721 cm^3
• Polarizability: 32.5023 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332-H319
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard
• Empirical Formula (Hill Notation): C17D3H19O7

DETAILS

Sigma Aldrich - 34129

General description
Certan Vial