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

• ChemBase ID: 157020
• Molecular Formular: C20H28O7
• Molecular Mass: 380.43212
• Monoisotopic Mass: 380.18350324
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]1([C@@H]([C@H]([C@H]([C@@]31CO3)O2)O)CC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](CC(=O)C)[C@H]1O)OC3)C
• InChI: InChI=1S/C20H28O7/c1-10-5-15-19(7-14(10)23,8-25-12(3)22)18(4)13(6-11(2)21)16(24)17(27-15)20(18)9-26-20/h5,13-17,23-24H,6-9H2,1-4H3/t13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
• InChIKey: FFTXTAKDAYDEGG-GCVOUQLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC Traditional name: (1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• Synonyms: NEO; 4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene; 8-Hydroxydiacetoxyscirpenol solution; Neosolaniol solution; 4β,15-二乙酰氧基-3α,8α-二羟基-12,13-环氧单端孢霉-9-烯; 8-羟基二乙酰氧基草镰刀菌烯醇 溶液; 新茄病镰刀菌烯醇 溶液

Database IDs

• CAS Number: 36519-25-2
• PubChem SID: 24860937; 162251157
• PubChem CID: 16212217

CALCULATED PROPERTIES

• Acid pKa: 13.748021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5570155
• LogD (pH = 7.4): -0.55701566
• Log P: -0.5570155
• Molar Refractivity: 94.5453 cm^3
• Polarizability: 37.978043 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H331
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P311
• Personal Protective Equipment: 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
• Storage Temperature: -20°C

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C19H26O8

DETAILS

Sigma Aldrich - 34138

General description
Certan Vial