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

• ChemBase ID: 156385
• Molecular Formular: C17H22O8
• Molecular Mass: 354.35178
• Monoisotopic Mass: 354.13146766
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)OC(=O)C)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](OC(=O)C)[C@H]1O)OC3
• InChI: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1
• InChIKey: XGCUCFKWVIWWNW-CAYGJDLQSA-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'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-yl acetate
• IUPAC Traditional name: (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-yl acetate
• Synonyms: 3α,7α,15-Trihydroxy-4β-acetoxy-12,13-epoxytrichothec-9-en-8-one; Fusarenon X; FusX; Fusarenon X solution; 镰刀菌烯酮-X; 镰刀菌烯酮-X 溶液

Database IDs

• CAS Number: 23255-69-8
• EC Number: 200-835-2
• MDL Number: MFCD00078778
• PubChem SID: 162250523; 24860924
• PubChem CID: 304599

CALCULATED PROPERTIES

• Acid pKa: 12.491937
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4465677
• LogD (pH = 7.4): -1.4465711
• Log P: -1.4465677
• Molar Refractivity: 81.9796 cm^3
• Polarizability: 33.186726 Å^3
• Polar Surface Area: 125.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: YD0160000
• European Hazard Symbols: Flammable (F); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36; 28-36/37/38
• Safety Statements: 16-36/37; 22-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H300-H315-H319-H335
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 1
• Storage Temperature: -20°C; 2-8°C

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C17H22O8

DETAILS

Sigma Aldrich - 34130

General description
Certan Vial