(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 hydrate

• ChemBase ID: 157209
• Molecular Formular: C15H22O8
• Molecular Mass: 330.33038
• Monoisotopic Mass: 330.13146766
• 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.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@H](O)[C@H]1O)OC3.O
• InChI: InChI=1S/C15H20O7.H2O/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;1H2/t7-,9-,10-,11-,12-,13-,14-,15+;/m1./s1
• InChIKey: NDGPXJIOZIVCLI-NWWOVZTBSA-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 hydrate
• 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 hydrate
• Synonyms: Nivalenol hydrate; 雪腐镰刀菌烯醇 (NIV) 水合物

Database IDs

• CAS Number: 23282-20-4(anhydrous)
• MDL Number: MFCD10567355
• PubChem SID: 162251346
• PubChem CID: 71312425

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

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• 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 1
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15H20O7 · xH2O