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

• ChemBase ID: 155463
• Molecular Formular: C22H32O8
• Molecular Mass: 424.48468
• Monoisotopic Mass: 424.20971798
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)(C1([C@@H]([C@H]([C@H](C31CO3)O2)O)O)C)COC(=O)C
• Canonical SMILES: CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1C3(C2(C)[C@H](O)[C@H]1O)CO3)C
• InChI: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20?,21+,22?/m0/s1
• InChIKey: PNKLMTPXERFKEN-CKRUGLOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• IUPAC Traditional name: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• Synonyms: HT-2 Toxin solution; 15-Acetoxy-3α,4β-dihydroxy-8α-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene; HT-2 toxin; HT-2 毒素 溶液

Database IDs

• CAS Number: 26934-87-2
• EC Number: 200-835-2
• MDL Number: MFCD00056784
• PubChem SID: 24900196; 162249601; 24860933
• PubChem CID: 16212216

CALCULATED PROPERTIES

• Acid pKa: 12.975641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.57831216
• LogD (pH = 7.4): 0.57831097
• Log P: 0.57831216
• Molar Refractivity: 104.3917 cm^3
• Polarizability: 42.37075 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: YD0050000
• European Hazard Symbols: Flammable (F); Highly toxic (T+); Harmful (Xn)
• UN Number: 1648; 3462
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-20/21/22-36; 26/27/28-36/37/38
• Safety Statements: 16-36/37; 22-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H300-H310-H315-H319-H330-H335
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• 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; 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; UN 3462 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C22H32O8

DETAILS

Sigma Aldrich - 34136

General description
Certan Vial