(1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

• ChemBase ID: 156345
• Molecular Formular: C15H20O7
• Molecular Mass: 312.3151
• Monoisotopic Mass: 312.12090298
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO
• 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@H](O)[C@H]1O)OC3
• InChI: InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
• InChIKey: UKOTXHQERFPCBU-XBXCNEFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• IUPAC Traditional name: (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• Synonyms: NIV; 3α,4β,7α, 15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one; Nivalenol solution; Nivalenol in acetonitrile; Nivalenol solution; 3α,4β,7α, 15-四羟基-12,13-环氧单端孢霉-9-烯-8-酮; 雪腐镰刀菌烯醇 溶液; 雪腐镰刀菌烯醇的乙腈溶液; 雪腐镰刀菌烯醇 溶液

Database IDs

• CAS Number: 23282-20-4
• EC Number: 200-835-2
• MDL Number: MFCD00133673
• PubChem SID: 24860925; 162250483
• PubChem CID: 5284433

CALCULATED PROPERTIES

• Acid pKa: 12.232939
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.8876932
• LogD (pH = 7.4): -1.8876994
• Log P: -1.887693
• Molar Refractivity: 72.8281 cm^3
• Polarizability: 29.329458 Å^3
• Polar Surface Area: 119.75 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: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis; BCR® certified Reference Material
• Empirical Formula (Hill Notation): C15H20O7

DETAILS

Sigma Aldrich - IRMM316

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 34131

General description
Certan Vial