(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(2H1)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

• ChemBase ID: 156942
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: C([C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@@H]1[C@@H](C[C@]2([C@@]21CO2)C)O)O
• 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]1O)CO3
• InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
• InChIKey: LINOMUASTDIRTM-QGRHZQQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(^2H₁)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• IUPAC Traditional name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-[hydroxy(^2H₁)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• Synonyms: d1-DON; Deoxynivalenol-d1 solution; 脱氧雪腐镰刀菌烯醇-d1 溶液

Database IDs

• CAS Number: 919488-17-8
• EC Number: 200-835-2
• MDL Number: MFCD08702649
• PubChem SID: 24860962; 162251079
• PubChem CID: 16212226

CALCULATED PROPERTIES

• Acid pKa: 12.679138
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9686969
• LogD (pH = 7.4): -0.96869916
• Log P: -0.9686969
• Molar Refractivity: 71.6206 cm^3
• Polarizability: 28.64595 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+1

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-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard
• Empirical Formula (Hill Notation): C15DH19O6

DETAILS

Sigma Aldrich - 34155

General description
Certan Vial