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

• ChemBase ID: 131730
• Molecular Formular: C17H24O6
• Molecular Mass: 324.36886
• Monoisotopic Mass: 324.15728849
• SMILES: CC1=C[C@@H]2[C@](CC1)(C1([C@@H]([C@H]([C@H](C31CO3)O2)O)O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1C3(C2(C)[C@H](O)[C@H]1O)CO3)C
• InChI: InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15?,16-,17?/m1/s1
• InChIKey: IRXDUBNENLKYTC-DIRMQTSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC Traditional name: (2'R,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• Synonyms: 15-Acetoxyscirpendiol; 15-Acetoxy-3α,4β-dihydroxy-12,13-epoxytrichothec-9-ene; 15-Acetoxyscirpenol

Database IDs

• CAS Number: 2623-22-5
• MDL Number: MFCD00078774
• PubChem SID: 162226007; 24891379
• PubChem CID: 105023

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06412582
• LogD (pH = 7.4): -0.06412696
• Log P: -0.064125806
• Molar Refractivity: 79.9482 cm^3
• Polarizability: 32.36553 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.9756775

PROPERTIES

Safety Information

• RTECS: YD0111000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C