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

• ChemBase ID: 157464
• Molecular Formular: C15H22O6
• Molecular Mass: 298.33158
• Monoisotopic Mass: 298.14163842
• SMILES: CC1=C[C@@H]2[C@](CC1O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO
• Canonical SMILES: OC[C@]12CC(O)C(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](O)[C@H]1O)OC3)C
• InChI: InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8?,9-,10-,11-,12-,13-,14-,15+/m1/s1
• InChIKey: ZAXZBJSXSOISTF-RZHXSNCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-ene-4',10',11'-triol
• IUPAC Traditional name: (1'S,2S,2'R,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-ene-4',10',11'-triol
• Synonyms: 3α,4β,8α,15-Tetrahydroxy-12,13-epoxytrichothec-9-ene; T-2-Tetraol solution; 3α,4β,8α,15-四羟基-12,13-环氧单端孢霉-9-烯; T-2-四醇 溶液

Database IDs

• CAS Number: 34114-99-3
• EC Number: 200-835-2
• PubChem SID: 162251601
• PubChem CID: 71312509

CALCULATED PROPERTIES

• Acid pKa: 12.961031
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7360623
• LogD (pH = 7.4): -1.7360635
• Log P: -1.7360623
• Molar Refractivity: 72.3122 cm^3
• Polarizability: 29.182888 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 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
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15H22O6

DETAILS

Sigma Aldrich - 32914

General description
Certan Vial