(1S,2R,3S,7R,9S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-4-one

• ChemBase ID: 157188
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H](C1=C)O2)O)C)CO
• Canonical SMILES: OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1C(=C)[C@]2(C)C[C@H]1O
• InChI: InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1
• InChIKey: ZACLXWTWERGCLX-MDUHGFIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,7R,9S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.0^2,^7]dodec-5-en-4-one
• IUPAC Traditional name: (1S,2R,3S,7R,9S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.0^2,^7]dodec-5-en-4-one
• Synonyms: DOM-1; 3α,7α,15-Trihydroxy-trichothec-9,12-dien-8-one solution; Deepoxy-deoxynivalenol solution; 3α,7α,15-三羟基-单端孢霉-9,12-二烯-8-酮 溶液; 去环氧-脱氧雪腐镰刀菌烯醇 溶液

Database IDs

• CAS Number: 88054-24-4
• EC Number: 200-835-2
• MDL Number: MFCD07364056
• PubChem SID: 162251325; 24860931
• PubChem CID: 119324

CALCULATED PROPERTIES

• Acid pKa: 12.676584
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3497903
• LogD (pH = 7.4): -0.34979257
• Log P: -0.34979028
• Molar Refractivity: 71.9134 cm^3
• Polarizability: 28.368092 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15H20O5

DETAILS

Sigma Aldrich - 34135

General description
Certan Vial